root / ase / data / molecules.py @ 1
Historique | Voir | Annoter | Télécharger (94,91 ko)
| 1 |
"""
|
|---|---|
| 2 |
The following contains a database of small molecules
|
| 3 |
|
| 4 |
Data for the G2 database are from
|
| 5 |
Raghavachari, Redfern, and Pople, J. Chem. Phys. Vol. 106, 1063 (1997).
|
| 6 |
See http://www.cse.anl.gov/Catalysis_and_Energy_Conversion/Computational_Thermochemistry.shtml for the original files.
|
| 7 |
|
| 8 |
All numbers are experimental values, except for coordinates, which are
|
| 9 |
MP2(full)/6-31G(d) optimized geometries
|
| 10 |
|
| 11 |
Atomic species:
|
| 12 |
ref: Curtiss et al. JCP 106, 1063 (1997).
|
| 13 |
'Enthalpy' is the experimental enthalpies of formation at 0K
|
| 14 |
'thermal correction' is the thermal corrections H(298)-H(0)
|
| 15 |
|
| 16 |
Molecular species:
|
| 17 |
ref: Staroverov et al. JCP 119, 12129 (2003)
|
| 18 |
'Enthalpy' is the experimental enthalpies of formation at 298K
|
| 19 |
'ZPE' is the zero-point energies
|
| 20 |
'thermal correction' is the thermal enthalpy corrections H(298K) - H_exp(0K)
|
| 21 |
ZPE and thermal corrections are estimated from B3LYP geometries and vibrations.
|
| 22 |
|
| 23 |
Data for extra systems are from CCCBDB: http://srdata.nist.gov/cccbdb/
|
| 24 |
Experimental ionization potentials are also from CCCBDB.
|
| 25 |
"""
|
| 26 |
|
| 27 |
from ase.atoms import Atoms, string2symbols |
| 28 |
|
| 29 |
atoms = ['H','Li','Be','B','C','N','O','F','Na','Mg','Al','Si','P','S','Cl'] |
| 30 |
extra = ['Be2','C7NH5','BDA','biphenyl','C60'] |
| 31 |
g1 = ['LiH','BeH','CH','CH2_s3B1d','CH2_s1A1d','CH3','CH4','NH','NH2','NH3','OH','H2O','HF','SiH2_s1A1d','SiH2_s3B1d','SiH3','SiH4','PH2','PH3','SH2','HCl','Li2','LiF','C2H2','C2H4','C2H6','CN','HCN','CO','HCO','H2CO','CH3OH','N2','N2H4','NO','O2','H2O2','F2','CO2','Na2','Si2','P2','S2','Cl2','NaCl','SiO','CS','SO','ClO','ClF','Si2H6','CH3Cl','CH3SH','HOCl','SO2'] |
| 32 |
g2 = g1 + ['BF3','BCl3','AlF3','AlCl3','CF4','CCl4','OCS','CS2','COF2','SiF4','SiCl4','N2O','ClNO','NF3','PF3','O3','F2O','ClF3','C2F4','C2Cl4','CF3CN','C3H4_C3v','C3H4_D2d','C3H4_C2v','C3H6_Cs','C3H6_D3h','C3H8','butadiene','2-butyne','methylenecyclopropane','bicyclobutane','cyclobutene','cyclobutane','isobutene','trans-butane','isobutane','C5H8','C6H6','H2CF2','HCF3','H2CCl2','HCCl3','H3CNH2','CH3CN','CH3NO2','CH3ONO','CH3SiH3','HCOOH','HCOOCH3','CH3CONH2','CH2NHCH2','NCCN','C2H6NH','CH3CH2NH2','H2CCO','CH2OCH2','CH3CHO','OCHCHO','CH3CH2OH','CH3OCH3','CH2SCH2','C2H6SO','CH3CH2SH','CH3SCH3','H2CCHF','CH3CH2Cl','H2CCHCl','H2CCHCN','CH3COCH3','CH3COOH','CH3COF','CH3COCl','C3H7Cl','C2H6CHOH','CH3CH2OCH3','C3H9N','C4H4O','C4H4S','C4H4NH','C5H5N','H2','SH','CCH','C2H3','CH3CO','H2COH','CH3O','CH3CH2O','CH3S','C2H5','C3H7','C3H9C','NO2'] |
| 33 |
g3 = g2 + ['Butadiene_1_2','Isoprene','Cyclopentane','n_Pentane','Neopentane','Cyclohexadiene_1_3','Cyclohexadiene_1_4','Cyclohexane','n_Hexane','Methyl_pentane_3','Toluene','n_Heptane','Cyclooctatetraene','n_Octane','Naphthalene','Azulene','Methyl_acetate','t_Butanol','Aniline','Phenol','Divinyl_ether','Tetrahydrofuran','Cyclopentanone','Benzoquinone_1_4','Pyrimidine','Dimethyl_sulfone','Chlorobenzene','Succinonitrile','Pyrazine','Acetyl_acetylene','Crotonaldehyde','Acetic_anhydride','Dihydrothiophene_2_5','Methyl_propanenitrile_2','Methyl_ethyl_ketone','Isobutyraldehyde','dioxane_1_4','Tetrahydrothiophene','t_Butyl_chloride','n_Butyl_chloride','Tetrahydropyrrole','Nitrobutane_2','Diethyl_ether','Dimethoxy_ethane_1_1','t_Butanethiol','Diethyl_disulfide','t_Butylamine','Tetramethylsilane','Methyl_thiophene','N_methyl_pyrrole','Tetrahydropyran','Diethyl_ketone','Isopropyl_acetate','Tetrahydrothiopyran','Piperidine','t_Butyl_methyl_ether','Difluorobenzene_1_3','Difluorobenzene_1_4','Fluorobenzene','Diisopropyl_ether','PF5','SF6','P4_Td','SO3_D3h','SCl2','POCl3','PCl5','SO2Cl2','PCl3','S2Cl2','SiCl2_1A1','CF3Cl','C2F6','CF3','Phenyl'] |
| 34 |
|
| 35 |
data = {
|
| 36 |
'H': {
|
| 37 |
'name': 'Hydrogen', |
| 38 |
'magmom': 1, |
| 39 |
'enthalpy': 51.63, |
| 40 |
'thermal correction': 1.01, |
| 41 |
'ionization energy': 13.60}, |
| 42 |
'Li': {
|
| 43 |
'name': 'Lithium', |
| 44 |
'magmom': 1, |
| 45 |
'enthalpy': 37.69, |
| 46 |
'thermal correction': 1.10, |
| 47 |
'ionization energy': 5.39}, |
| 48 |
'Be': {
|
| 49 |
'name': 'Beryllium', |
| 50 |
'magmom': 0, |
| 51 |
'enthalpy': 76.48, |
| 52 |
'thermal correction': 0.46, |
| 53 |
'ionization energy': 9.32}, |
| 54 |
'B': {
|
| 55 |
'name': 'Boron', |
| 56 |
'magmom': 1, |
| 57 |
'enthalpy': 136.20, |
| 58 |
'thermal correction': 0.29, |
| 59 |
'ionization energy': 8.30}, |
| 60 |
'C': {
|
| 61 |
'name': 'Carbon', |
| 62 |
'magmom': 2, |
| 63 |
'enthalpy': 169.98, |
| 64 |
'thermal correction': 0.25, |
| 65 |
'ionization energy': 11.26}, |
| 66 |
'N': {
|
| 67 |
'name': 'Nitrogen', |
| 68 |
'magmom': 3, |
| 69 |
'enthalpy': 112.53, |
| 70 |
'thermal correction': 1.04, |
| 71 |
'ionization energy': 14.53}, |
| 72 |
'O': {
|
| 73 |
'name': 'Oxygen', |
| 74 |
'magmom': 2, |
| 75 |
'enthalpy': 58.99, |
| 76 |
'thermal correction': 1.04, |
| 77 |
'ionization energy': 13.62}, |
| 78 |
'F': {
|
| 79 |
'name': 'Fluorine', |
| 80 |
'magmom': 1, |
| 81 |
'enthalpy': 18.47, |
| 82 |
'thermal correction': 1.05, |
| 83 |
'ionization energy': 17.42}, |
| 84 |
'Na': {
|
| 85 |
'name': 'Sodium', |
| 86 |
'magmom': 1, |
| 87 |
'enthalpy': 25.69, |
| 88 |
'thermal correction': 1.54, |
| 89 |
'ionization energy': 5.14}, |
| 90 |
'Mg': {
|
| 91 |
'name': 'Magnesium', |
| 92 |
'magmom': 0, |
| 93 |
'enthalpy': 34.87, |
| 94 |
'thermal correction': 1.19, |
| 95 |
'ionization energy': 7.65}, |
| 96 |
'Al': {
|
| 97 |
'name': 'Aluminium', |
| 98 |
'magmom': 1, |
| 99 |
'enthalpy': 78.23, |
| 100 |
'thermal correction': 1.08, |
| 101 |
'ionization energy': 5.99}, |
| 102 |
'Si': {
|
| 103 |
'name': 'Silicon', |
| 104 |
'magmom': 2, |
| 105 |
'enthalpy': 106.60, |
| 106 |
'thermal correction': 0.76, |
| 107 |
'ionization energy': 8.15}, |
| 108 |
'P': {
|
| 109 |
'name': 'Phosphorus', |
| 110 |
'magmom': 3, |
| 111 |
'enthalpy': 75.42, |
| 112 |
'thermal correction': 1.28, |
| 113 |
'ionization energy': 10.49}, |
| 114 |
'S': {
|
| 115 |
'name': 'Sulfur', |
| 116 |
'magmom': 2, |
| 117 |
'enthalpy': 65.66, |
| 118 |
'thermal correction': 1.05, |
| 119 |
'ionization energy': 10.36}, |
| 120 |
'Cl': {
|
| 121 |
'name': 'Chlorine', |
| 122 |
'magmom': 1, |
| 123 |
'enthalpy': 28.59, |
| 124 |
'thermal correction': 1.10, |
| 125 |
'ionization energy': 12.97}, |
| 126 |
'Be2': {
|
| 127 |
'description': "Diatomic Beryllium", |
| 128 |
'name': "Be_2", |
| 129 |
'enthalpy': 155.1, |
| 130 |
'ZPE': 1.0000, |
| 131 |
'thermal correction': 5.0600, |
| 132 |
'symbols': 'BeBe', |
| 133 |
'magmoms': None, |
| 134 |
'positions': [[ 0. , 0. , 1.0106], |
| 135 |
[ 0. , 0. , -1.0106]]}, |
| 136 |
'C7NH5': {
|
| 137 |
'description': "Benzonitride", |
| 138 |
'name': "C_7NH_5", |
| 139 |
'symbols': 'C7NH5', |
| 140 |
'magmoms': None, |
| 141 |
'positions': [[ -1.593581, -1.142601, 0.], |
| 142 |
[ -2.235542, 0.095555, 0.], |
| 143 |
[ -0.204885, -1.210726, 0.], |
| 144 |
[ 0.549645, -0.025355, 0.], |
| 145 |
[ 1.976332, -0.085321, 0.], |
| 146 |
[ -0.099258, 1.220706, 0.], |
| 147 |
[ -1.488628, 1.273345, 0.], |
| 148 |
[ 3.136871, -0.128138, 0.], |
| 149 |
[ -2.177996, -2.060896, 0.], |
| 150 |
[ -3.323594, 0.141242, 0.], |
| 151 |
[ 0.301694, -2.173705, 0.], |
| 152 |
[ 0.488716, 2.136782, 0.], |
| 153 |
[ -1.987765, 2.240495, 0.]]}, |
| 154 |
'BDA': {
|
| 155 |
'description': "1,4-Benzodiamine", |
| 156 |
# aka p-Aminoaniline; p-Benzenediamine; p-Diaminobenzene;
|
| 157 |
# p-Phenylenediamine; Paraphenylen-diamine
|
| 158 |
'name': "BDA", |
| 159 |
# PBE-gpaw relaxed
|
| 160 |
'symbols': 'C6H4N2H4', |
| 161 |
'magmoms': None, |
| 162 |
'positions': [[ 0.004212, 1.406347, 0.061073], |
| 163 |
[ 1.193490, 0.687096, 0.029481], |
| 164 |
[ 1.190824, -0.690400, -0.028344], |
| 165 |
[ 0.000295, -1.406191, -0.059503], |
| 166 |
[-1.186974, -0.685668, -0.045413], |
| 167 |
[-1.185376, 0.690203, 0.009452], |
| 168 |
[ 2.147124, 1.219997, 0.064477], |
| 169 |
[ 2.141593, -1.227477, -0.054266], |
| 170 |
[-2.138408, -1.222814, -0.095050], |
| 171 |
[-2.137740, 1.226930, 0.023036], |
| 172 |
[-0.006314, 2.776024, 0.186278], |
| 173 |
[-0.007340, -2.777839, -0.159936], |
| 174 |
[ 0.844710, -3.256543, 0.110098], |
| 175 |
[-0.854965, -3.253324, 0.130125], |
| 176 |
[ 0.845826, 3.267270, -0.055549], |
| 177 |
[-0.854666, 3.254654, -0.092676]]}, |
| 178 |
'biphenyl': {
|
| 179 |
'description': "Biphenyl", |
| 180 |
'name': "biphenyl", |
| 181 |
# PBE-gpaw relaxed
|
| 182 |
'ionization energy': 8.16, |
| 183 |
'symbols': 'C6H5C6H5', |
| 184 |
'magmoms': None, |
| 185 |
'positions': [[-0.74081, -0.00000, -0.00003], |
| 186 |
[-1.46261, -1.20370, -0.00993], |
| 187 |
[-2.85531, -1.20350, -0.00663], |
| 188 |
[-3.55761, -0.00000, -0.00003], |
| 189 |
[-2.85531, 1.20350, 0.00667], |
| 190 |
[-1.46261, 1.20370, 0.00997], |
| 191 |
[-0.92071, -2.14850, 0.00967], |
| 192 |
[-3.38981, -2.15110, -0.00083], |
| 193 |
[-4.64571, -0.00000, -0.00003], |
| 194 |
[-3.38981, 2.15110, 0.00077], |
| 195 |
[-0.92071, 2.14850, -0.00963], |
| 196 |
[ 3.55849, -0.00000, -0.00003], |
| 197 |
[ 2.85509, -0.86640, -0.83553], |
| 198 |
[ 1.46289, -0.87000, -0.83153], |
| 199 |
[ 0.73969, -0.00000, -0.00003], |
| 200 |
[ 1.46289, 0.87000, 0.83157], |
| 201 |
[ 2.85509, 0.86640, 0.83547], |
| 202 |
[ 4.64659, -0.00000, -0.00003], |
| 203 |
[ 3.39189, -1.53770, -1.50253], |
| 204 |
[ 0.91869, -1.53310, -1.50263], |
| 205 |
[ 0.91869, 1.53310, 1.50267], |
| 206 |
[ 3.39189, 1.53770, 1.50257]]}, |
| 207 |
'C60': {
|
| 208 |
'description': "Buckminsterfullerene, I*h symm.", |
| 209 |
'name': "C_{60}", |
| 210 |
# The Buckyball has two degrees of freedom, the C-C bond, and the C=C bond.
|
| 211 |
# This is an LDA-gpaw relaxed structure with bond lengths 1.437 and 1.385.
|
| 212 |
# Experimentally, the two bond lengths are 1.45 and 1.40 Angstrom.
|
| 213 |
'symbols': 'C60', |
| 214 |
'magmoms': None, |
| 215 |
'positions': [[ 2.2101953, 0.5866631, 2.6669504], |
| 216 |
[ 3.1076393, 0.1577008, 1.6300286], |
| 217 |
[ 1.3284430, -0.3158939, 3.2363232], |
| 218 |
[ 3.0908709, -1.1585005, 1.2014240], |
| 219 |
[ 3.1879245, -1.4574599, -0.1997005], |
| 220 |
[ 3.2214623, 1.2230966, 0.6739440], |
| 221 |
[ 3.3161210, 0.9351586, -0.6765151], |
| 222 |
[ 3.2984981, -0.4301142, -1.1204138], |
| 223 |
[-0.4480842, 1.3591484, 3.2081020], |
| 224 |
[ 0.4672056, 2.2949830, 2.6175264], |
| 225 |
[-0.0256575, 0.0764219, 3.5086259], |
| 226 |
[ 1.7727917, 1.9176584, 2.3529691], |
| 227 |
[ 2.3954623, 2.3095689, 1.1189539], |
| 228 |
[-0.2610195, 3.0820935, 1.6623117], |
| 229 |
[ 0.3407726, 3.4592388, 0.4745968], |
| 230 |
[ 1.6951171, 3.0692446, 0.1976623], |
| 231 |
[-2.1258394, -0.8458853, 2.6700963], |
| 232 |
[-2.5620990, 0.4855202, 2.3531715], |
| 233 |
[-0.8781521, -1.0461985, 3.2367302], |
| 234 |
[-1.7415096, 1.5679963, 2.6197333], |
| 235 |
[-1.6262468, 2.6357030, 1.6641811], |
| 236 |
[-3.2984810, 0.4301871, 1.1204208], |
| 237 |
[-3.1879469, 1.4573895, 0.1996030], |
| 238 |
[-2.3360261, 2.5813627, 0.4760912], |
| 239 |
[-0.5005210, -2.9797771, 1.7940308], |
| 240 |
[-1.7944338, -2.7729087, 1.2047891], |
| 241 |
[-0.0514245, -2.1328841, 2.7938830], |
| 242 |
[-2.5891471, -1.7225828, 1.6329715], |
| 243 |
[-3.3160705, -0.9350636, 0.6765268], |
| 244 |
[-1.6951919, -3.0692581, -0.1976564], |
| 245 |
[-2.3954901, -2.3096853, -1.1189862], |
| 246 |
[-3.2214182, -1.2231835, -0.6739581], |
| 247 |
[ 2.1758234, -2.0946263, 1.7922529], |
| 248 |
[ 1.7118619, -2.9749681, 0.7557198], |
| 249 |
[ 1.3130656, -1.6829416, 2.7943892], |
| 250 |
[ 0.3959024, -3.4051395, 0.7557638], |
| 251 |
[-0.3408219, -3.4591883, -0.4745610], |
| 252 |
[ 2.3360057, -2.5814499, -0.4761050], |
| 253 |
[ 1.6263757, -2.6357349, -1.6642309], |
| 254 |
[ 0.2611352, -3.0821271, -1.6622618], |
| 255 |
[-2.2100844, -0.5868636, -2.6670300], |
| 256 |
[-1.7726970, -1.9178969, -2.3530466], |
| 257 |
[-0.4670723, -2.2950509, -2.6175105], |
| 258 |
[-1.3283500, 0.3157683, -3.2362375], |
| 259 |
[-2.1759882, 2.0945383, -1.7923294], |
| 260 |
[-3.0909663, 1.1583472, -1.2015749], |
| 261 |
[-3.1076090, -0.1578453, -1.6301627], |
| 262 |
[-1.3131365, 1.6828292, -2.7943639], |
| 263 |
[ 0.5003224, 2.9799637, -1.7940203], |
| 264 |
[-0.3961148, 3.4052817, -0.7557272], |
| 265 |
[-1.7120629, 2.9749122, -0.7557988], |
| 266 |
[ 0.0512824, 2.1329478, -2.7937450], |
| 267 |
[ 2.1258630, 0.8460809, -2.6700534], |
| 268 |
[ 2.5891853, 1.7227742, -1.6329562], |
| 269 |
[ 1.7943010, 2.7730684, -1.2048262], |
| 270 |
[ 0.8781323, 1.0463514, -3.2365313], |
| 271 |
[ 0.4482452, -1.3591061, -3.2080510], |
| 272 |
[ 1.7416948, -1.5679557, -2.6197714], |
| 273 |
[ 2.5621724, -0.4853529, -2.3532026], |
| 274 |
[ 0.0257904, -0.0763567, -3.5084446]]}, |
| 275 |
'LiH': {
|
| 276 |
'description': "Lithium hydride (LiH), C*v symm.", |
| 277 |
'name': "LiH", |
| 278 |
'enthalpy': 33.3, |
| 279 |
'ZPE': 2.0149, |
| 280 |
'thermal correction': 2.0783, |
| 281 |
'ionization energy': 7.90, |
| 282 |
'symbols': 'LiH', |
| 283 |
'magmoms': None, |
| 284 |
'positions': [[ 0. , 0. , 0.41], |
| 285 |
[ 0. , 0. , -1.23]]}, |
| 286 |
'BeH': {
|
| 287 |
'description': "Beryllium hydride (BeH), D*h symm.", |
| 288 |
'name': "BeH", |
| 289 |
'enthalpy': 81.7, |
| 290 |
'ZPE': 2.9073, |
| 291 |
'thermal correction': 2.0739, |
| 292 |
'ionization energy': 8.21, |
| 293 |
'symbols': 'BeH', |
| 294 |
'magmoms': [ 1., 0.], |
| 295 |
'positions': [[ 0. , 0. , 0.269654], |
| 296 |
[ 0. , 0. , -1.078616]]}, |
| 297 |
'CH': {
|
| 298 |
'description': "CH radical. Doublet, C*v symm.", |
| 299 |
'name': "CH", |
| 300 |
'enthalpy': 142.5, |
| 301 |
'ZPE': 3.9659, |
| 302 |
'thermal correction': 2.0739, |
| 303 |
'ionization energy': 10.64, |
| 304 |
'symbols': 'CH', |
| 305 |
'magmoms': [ 1., 0.], |
| 306 |
'positions': [[ 0. , 0. , 0.160074], |
| 307 |
[ 0. , 0. , -0.960446]]}, |
| 308 |
'CH2_s3B1d': {
|
| 309 |
'description': "Triplet methylene (CH2), C2v symm, 3-B1.", |
| 310 |
'name': "CH_2 (^3B_1)", |
| 311 |
'enthalpy': 93.7, |
| 312 |
'ZPE': 10.6953, |
| 313 |
'thermal correction': 2.3877, |
| 314 |
'ionization energy': 10.40, |
| 315 |
'symbols': 'CHH', |
| 316 |
'magmoms': [ 2., 0., 0.], |
| 317 |
'positions': [[ 0. , 0. , 0.110381], |
| 318 |
[ 0. , 0.982622, -0.331142], |
| 319 |
[ 0. , -0.982622, -0.331142]]}, |
| 320 |
'CH2_s1A1d': {
|
| 321 |
'description': "Singlet methylene (CH2), C2v symm, 1-A1.", |
| 322 |
'name': "CH_2 (^1A_1)", |
| 323 |
'enthalpy': 102.8, |
| 324 |
'ZPE': 10.2422, |
| 325 |
'thermal correction': 2.3745, |
| 326 |
'symbols': 'CHH', |
| 327 |
'magmoms': None, |
| 328 |
'positions': [[ 0. , 0. , 0.174343], |
| 329 |
[ 0. , 0.862232, -0.523029], |
| 330 |
[ 0. , -0.862232, -0.523029]]}, |
| 331 |
'CH3': {
|
| 332 |
'description': "Methyl radical (CH3), D3h symm.", |
| 333 |
'name': "CH_3", |
| 334 |
'enthalpy': 35.0, |
| 335 |
'ZPE': 18.3383, |
| 336 |
'thermal correction': 2.5383, |
| 337 |
'ionization energy': 9.84, |
| 338 |
'symbols': 'CHHH', |
| 339 |
'magmoms': [ 1., 0., 0., 0.], |
| 340 |
'positions': [[ 0. , 0. , 0. ], |
| 341 |
[ 0. , 1.07841 , 0. ], |
| 342 |
[ 0.93393 , -0.539205, 0. ], |
| 343 |
[-0.93393 , -0.539205, 0. ]]}, |
| 344 |
'CH4': {
|
| 345 |
'description': "Methane (CH4), Td symm.", |
| 346 |
'name': "CH_4", |
| 347 |
'enthalpy': -17.9, |
| 348 |
'ZPE': 27.6744, |
| 349 |
'thermal correction': 2.3939, |
| 350 |
'ionization energy': 12.64, |
| 351 |
'vertical ionization energy': 13.60, |
| 352 |
'symbols': 'CHHHH', |
| 353 |
'magmoms': None, |
| 354 |
'positions': [[ 0. , 0. , 0. ], |
| 355 |
[ 0.629118, 0.629118, 0.629118], |
| 356 |
[-0.629118, -0.629118, 0.629118], |
| 357 |
[ 0.629118, -0.629118, -0.629118], |
| 358 |
[-0.629118, 0.629118, -0.629118]]}, |
| 359 |
'NH': {
|
| 360 |
'description': "NH, triplet, C*v symm.", |
| 361 |
'name': "NH", |
| 362 |
'enthalpy': 85.2, |
| 363 |
'ZPE': 4.5739, |
| 364 |
'thermal correction': 2.0739, |
| 365 |
'ionization energy': 13.10, |
| 366 |
'vertical ionization energy': 13.49, |
| 367 |
'symbols': 'NH', |
| 368 |
'magmoms': [ 2., 0.], |
| 369 |
'positions': [[ 0. , 0. , 0.129929], |
| 370 |
[ 0. , 0. , -0.909501]]}, |
| 371 |
'NH2': {
|
| 372 |
'description': "NH2 radical, C2v symm, 2-B1.", |
| 373 |
'name': "NH_2", |
| 374 |
'enthalpy': 45.1, |
| 375 |
'ZPE': 11.7420, |
| 376 |
'thermal correction': 2.3726, |
| 377 |
'ionization energy': 10.78, |
| 378 |
'vertical ionization energy': 12.00, |
| 379 |
'symbols': 'NHH', |
| 380 |
'magmoms': [ 1., 0., 0.], |
| 381 |
'positions': [[ 0. , 0. , 0.14169 ], |
| 382 |
[ 0. , 0.806442, -0.495913], |
| 383 |
[ 0. , -0.806442, -0.495913]]}, |
| 384 |
'NH3': {
|
| 385 |
'description': "Ammonia (NH3), C3v symm.", |
| 386 |
'name': "NH_3", |
| 387 |
'enthalpy': -11.0, |
| 388 |
'ZPE': 21.2462, |
| 389 |
'thermal correction': 2.3896, |
| 390 |
'ionization energy': 10.07, |
| 391 |
'vertical ionization energy': 10.82, |
| 392 |
'symbols': 'NHHH', |
| 393 |
'magmoms': None, |
| 394 |
'positions': [[ 0. , 0. , 0.116489], |
| 395 |
[ 0. , 0.939731, -0.271808], |
| 396 |
[ 0.813831, -0.469865, -0.271808], |
| 397 |
[-0.813831, -0.469865, -0.271808]]}, |
| 398 |
'OH': {
|
| 399 |
'description': "OH radical, C*v symm.", |
| 400 |
'name': "OH", |
| 401 |
'enthalpy': 9.4, |
| 402 |
'ZPE': 5.2039, |
| 403 |
'thermal correction': 2.0739, |
| 404 |
'ionization energy': 13.02, |
| 405 |
'symbols': 'OH', |
| 406 |
'magmoms': [ 0.5, 0.5], |
| 407 |
'positions': [[ 0. , 0. , 0.108786], |
| 408 |
[ 0. , 0. , -0.870284]]}, |
| 409 |
'H2O': {
|
| 410 |
'description': "Water (H2O), C2v symm.", |
| 411 |
'name': "H_2O", |
| 412 |
'enthalpy': -57.8, |
| 413 |
'ZPE': 13.2179, |
| 414 |
'thermal correction': 2.3720, |
| 415 |
'ionization energy': 12.62, |
| 416 |
'symbols': 'OHH', |
| 417 |
'magmoms': None, |
| 418 |
'positions': [[ 0. , 0. , 0.119262], |
| 419 |
[ 0. , 0.763239, -0.477047], |
| 420 |
[ 0. , -0.763239, -0.477047]]}, |
| 421 |
'HF': {
|
| 422 |
'description': "Hydrogen fluoride (HF), C*v symm.", |
| 423 |
'name': "HF", |
| 424 |
'enthalpy': -65.1, |
| 425 |
'ZPE': 5.7994, |
| 426 |
'thermal correction': 2.0733, |
| 427 |
'ionization energy': 16.03, |
| 428 |
'vertical ionization energy': 16.12, |
| 429 |
'symbols': 'FH', |
| 430 |
'magmoms': None, |
| 431 |
'positions': [[ 0. , 0. , 0.093389], |
| 432 |
[ 0. , 0. , -0.840502]]}, |
| 433 |
'SiH2_s1A1d': {
|
| 434 |
'description': "Singlet silylene (SiH2), C2v symm, 1-A1.", |
| 435 |
'name': "SiH_2 (^1A_1)", |
| 436 |
'enthalpy': 65.2, |
| 437 |
'ZPE': 7.1875, |
| 438 |
'thermal correction': 2.3927, |
| 439 |
'ionization energy': 8.92, |
| 440 |
'symbols': 'SiHH', |
| 441 |
'magmoms': None, |
| 442 |
'positions': [[ 0. , 0. , 0.131272], |
| 443 |
[ 0. , 1.096938, -0.918905], |
| 444 |
[ 0. , -1.096938, -0.918905]]}, |
| 445 |
'SiH2_s3B1d': {
|
| 446 |
'description': "Triplet silylene (SiH2), C2v symm, 3-B1.", |
| 447 |
'name': "SiH_2 (^3B_1)", |
| 448 |
'enthalpy': 86.2, |
| 449 |
'ZPE': 7.4203, |
| 450 |
'thermal correction': 2.4078, |
| 451 |
'symbols': 'SiHH', |
| 452 |
'magmoms': [ 2., 0., 0.], |
| 453 |
'positions': [[ 0. , 0. , 0.094869], |
| 454 |
[ 0. , 1.271862, -0.664083], |
| 455 |
[ 0. , -1.271862, -0.664083]]}, |
| 456 |
'SiH3': {
|
| 457 |
'description': "Silyl radical (SiH3), C3v symm.", |
| 458 |
'name': "SiH_3", |
| 459 |
'enthalpy': 47.9, |
| 460 |
'ZPE': 13.0898, |
| 461 |
'thermal correction': 2.4912, |
| 462 |
'ionization energy': 8.14, |
| 463 |
'vertical ionization energy': 8.74, |
| 464 |
'symbols': 'SiHHH', |
| 465 |
'magmoms': [ 1., 0., 0., 0.], |
| 466 |
'positions': [[ 0. , 0. , 0.079299], |
| 467 |
[ 0. , 1.41328 , -0.370061], |
| 468 |
[ 1.223937, -0.70664 , -0.370061], |
| 469 |
[-1.223937, -0.70664 , -0.370061]]}, |
| 470 |
'SiH4': {
|
| 471 |
'description': "Silane (SiH4), Td symm.", |
| 472 |
'name': "SiH_4", |
| 473 |
'enthalpy': 8.2, |
| 474 |
'ZPE': 19.2664, |
| 475 |
'thermal correction': 2.5232, |
| 476 |
'ionization energy': 11.00, |
| 477 |
'vertical ionization energy': 12.30, |
| 478 |
'symbols': 'SiHHHH', |
| 479 |
'magmoms': None, |
| 480 |
'positions': [[ 0. , 0. , 0. ], |
| 481 |
[ 0.856135, 0.856135, 0.856135], |
| 482 |
[-0.856135, -0.856135, 0.856135], |
| 483 |
[-0.856135, 0.856135, -0.856135], |
| 484 |
[ 0.856135, -0.856135, -0.856135]]}, |
| 485 |
'PH2': {
|
| 486 |
'description': "PH2 radical, C2v symm.", |
| 487 |
'name': "PH_2", |
| 488 |
'enthalpy': 33.1, |
| 489 |
'ZPE': 8.2725, |
| 490 |
'thermal correction': 2.3845, |
| 491 |
'ionization energy': 9.82, |
| 492 |
'symbols': 'PHH', |
| 493 |
'magmoms': [ 1., 0., 0.], |
| 494 |
'positions': [[ 0. , 0. , 0.115396], |
| 495 |
[ 0. , 1.025642, -0.865468], |
| 496 |
[ 0. , -1.025642, -0.865468]]}, |
| 497 |
'PH3': {
|
| 498 |
'description': "Phosphine (PH3), C3v symm.", |
| 499 |
'name': "PH_3", |
| 500 |
'enthalpy': 1.3, |
| 501 |
'ZPE': 14.7885, |
| 502 |
'thermal correction': 2.4203, |
| 503 |
'ionization energy': 9.87, |
| 504 |
'vertical ionization energy': 10.95, |
| 505 |
'symbols': 'PHHH', |
| 506 |
'magmoms': None, |
| 507 |
'positions': [[ 0. , 0. , 0.124619], |
| 508 |
[ 0. , 1.200647, -0.623095], |
| 509 |
[ 1.039791, -0.600323, -0.623095], |
| 510 |
[-1.039791, -0.600323, -0.623095]]}, |
| 511 |
'SH2': {
|
| 512 |
'description': "Hydrogen sulfide (H2S), C2v symm.", |
| 513 |
'name': "SH_2", |
| 514 |
'enthalpy': -4.9, |
| 515 |
'ZPE': 9.3129, |
| 516 |
'thermal correction': 2.3808, |
| 517 |
'ionization energy': 10.46, |
| 518 |
'vertical ionization energy': 10.50, |
| 519 |
'symbols': 'SHH', |
| 520 |
'magmoms': None, |
| 521 |
'positions': [[ 0. , 0. , 0.102135], |
| 522 |
[ 0. , 0.974269, -0.817083], |
| 523 |
[ 0. , -0.974269, -0.817083]]}, |
| 524 |
'HCl': {
|
| 525 |
'description': "Hydrogen chloride (HCl), C*v symm.", |
| 526 |
'name': "HCl", |
| 527 |
'enthalpy': -22.1, |
| 528 |
'ZPE': 4.1673, |
| 529 |
'thermal correction': 2.0739, |
| 530 |
'ionization energy': 12.74, |
| 531 |
'symbols': 'ClH', |
| 532 |
'magmoms': None, |
| 533 |
'positions': [[ 0. , 0. , 0.07111 ], |
| 534 |
[ 0. , 0. , -1.208868]]}, |
| 535 |
'Li2': {
|
| 536 |
'description': "Dilithium (Li2), D*h symm.", |
| 537 |
'name': "Li_2", |
| 538 |
'enthalpy': 51.6, |
| 539 |
'ZPE': 0.4838, |
| 540 |
'thermal correction': 2.3086, |
| 541 |
'ionization energy': 5.11, |
| 542 |
'symbols': 'LiLi', |
| 543 |
'magmoms': None, |
| 544 |
'positions': [[ 0. , 0. , 1.38653], |
| 545 |
[ 0. , 0. , -1.38653]]}, |
| 546 |
'LiF': {
|
| 547 |
'description': "Lithium Fluoride (LiF), C*v symm.", |
| 548 |
'name': "LiF", |
| 549 |
'enthalpy': -80.1, |
| 550 |
'ZPE': 1.4019, |
| 551 |
'thermal correction': 2.0990, |
| 552 |
'ionization energy': 11.30, |
| 553 |
'symbols': 'LiF', |
| 554 |
'magmoms': None, |
| 555 |
'positions': [[ 0. , 0. , -1.174965], |
| 556 |
[ 0. , 0. , 0.391655]]}, |
| 557 |
'C2H2': {
|
| 558 |
'description': "Acetylene (C2H2), D*h symm.", |
| 559 |
'name': "C_2H_2", |
| 560 |
'enthalpy': 54.2, |
| 561 |
'ZPE': 16.6001, |
| 562 |
'thermal correction': 2.4228, |
| 563 |
'ionization energy': 11.40, |
| 564 |
'vertical ionization energy': 11.49, |
| 565 |
'symbols': 'CCHH', |
| 566 |
'magmoms': None, |
| 567 |
'positions': [[ 0. , 0. , 0.60808], |
| 568 |
[ 0. , 0. , -0.60808], |
| 569 |
[ 0. , 0. , -1.67399], |
| 570 |
[ 0. , 0. , 1.67399]]}, |
| 571 |
'C2H4': {
|
| 572 |
'description': "Ethylene (H2C=CH2), D2h symm.", |
| 573 |
'name': "C_2H_4", |
| 574 |
'enthalpy': 12.5, |
| 575 |
'ZPE': 31.5267, |
| 576 |
'thermal correction': 2.5100, |
| 577 |
'ionization energy': 11.40, |
| 578 |
'vertical ionization energy': 11.49, |
| 579 |
'symbols': 'CCHHHH', |
| 580 |
'magmoms': None, |
| 581 |
'positions': [[ 0. , 0. , 0.66748 ], |
| 582 |
[ 0. , 0. , -0.66748 ], |
| 583 |
[ 0. , 0.922832, 1.237695], |
| 584 |
[ 0. , -0.922832, 1.237695], |
| 585 |
[ 0. , 0.922832, -1.237695], |
| 586 |
[ 0. , -0.922832, -1.237695]]}, |
| 587 |
'C2H6': {
|
| 588 |
'description': "Ethane (H3C-CH3), D3d symm.", |
| 589 |
'name': "C_2H_6", |
| 590 |
'enthalpy': -20.1, |
| 591 |
'ZPE': 46.0950, |
| 592 |
'thermal correction': 2.7912, |
| 593 |
'symbols': 'CCHHHHHH', |
| 594 |
'magmoms': None, |
| 595 |
'positions': [[ 0. , 0. , 0.762209], |
| 596 |
[ 0. , 0. , -0.762209], |
| 597 |
[ 0. , 1.018957, 1.157229], |
| 598 |
[-0.882443, -0.509479, 1.157229], |
| 599 |
[ 0.882443, -0.509479, 1.157229], |
| 600 |
[ 0. , -1.018957, -1.157229], |
| 601 |
[-0.882443, 0.509479, -1.157229], |
| 602 |
[ 0.882443, 0.509479, -1.157229]]}, |
| 603 |
'CN': {
|
| 604 |
'description': "Cyano radical (CN), C*v symm, 2-Sigma+.", |
| 605 |
'name': "CN", |
| 606 |
'enthalpy': 104.9, |
| 607 |
'ZPE': 3.0183, |
| 608 |
'thermal correction': 2.0739, |
| 609 |
'ionization energy': 13.60, |
| 610 |
'symbols': 'CN', |
| 611 |
'magmoms': [ 1., 0.], |
| 612 |
'positions': [[ 0. , 0. , -0.611046], |
| 613 |
[ 0. , 0. , 0.523753]]}, |
| 614 |
'HCN': {
|
| 615 |
'description': "Hydrogen cyanide (HCN), C*v symm.", |
| 616 |
'name': "HCN", |
| 617 |
'enthalpy': 31.5, |
| 618 |
'ZPE': 10.2654, |
| 619 |
'thermal correction': 2.1768, |
| 620 |
'ionization energy': 13.60, |
| 621 |
'vertical ionization energy': 13.61, |
| 622 |
'symbols': 'CNH', |
| 623 |
'magmoms': None, |
| 624 |
'positions': [[ 0. , 0. , -0.511747], |
| 625 |
[ 0. , 0. , 0.664461], |
| 626 |
[ 0. , 0. , -1.580746]]}, |
| 627 |
'CO': {
|
| 628 |
'description': "Carbon monoxide (CO), C*v symm.", |
| 629 |
'name': "CO", |
| 630 |
'enthalpy': -26.4, |
| 631 |
'ZPE': 3.1062, |
| 632 |
'thermal correction': 2.0739, |
| 633 |
'ionization energy': 14.01, |
| 634 |
'vertical ionization energy': 14.01, |
| 635 |
'symbols': 'OC', |
| 636 |
'magmoms': None, |
| 637 |
'positions': [[ 0. , 0. , 0.493003], |
| 638 |
[ 0. , 0. , -0.657337]]}, |
| 639 |
'HCO': {
|
| 640 |
'description': "HCO radical, Bent Cs symm.", |
| 641 |
'name': "HCO", |
| 642 |
'enthalpy': 10.0, |
| 643 |
'ZPE': 8.0290, |
| 644 |
'thermal correction': 2.3864, |
| 645 |
'ionization energy': 8.12, |
| 646 |
'vertical ionization energy': 9.31, |
| 647 |
'symbols': 'COH', |
| 648 |
'magmoms': [ 1., 0., 0.], |
| 649 |
'positions': [[ 0.06256 , 0.593926, 0. ], |
| 650 |
[ 0.06256 , -0.596914, 0. ], |
| 651 |
[-0.875835, 1.211755, 0. ]]}, |
| 652 |
'H2CO': {
|
| 653 |
'description': "Formaldehyde (H2C=O), C2v symm.", |
| 654 |
'name': "H_2CO", |
| 655 |
'enthalpy': -26.0, |
| 656 |
'ZPE': 16.4502, |
| 657 |
'thermal correction': 2.3927, |
| 658 |
'ionization energy': 10.88, |
| 659 |
'vertical ionization energy': 10.88, |
| 660 |
'symbols': 'OCHH', |
| 661 |
'magmoms': None, |
| 662 |
'positions': [[ 0. , 0. , 0.683501], |
| 663 |
[ 0. , 0. , -0.536614], |
| 664 |
[ 0. , 0.93439 , -1.124164], |
| 665 |
[ 0. , -0.93439 , -1.124164]]}, |
| 666 |
'CH3OH': {
|
| 667 |
'description': "Methanol (CH3-OH), Cs symm.", |
| 668 |
'name': "H_3COH", |
| 669 |
'enthalpy': -48.0, |
| 670 |
'ZPE': 31.6635, |
| 671 |
'thermal correction': 2.6832, |
| 672 |
'ionization energy': 10.84, |
| 673 |
'vertical ionization energy': 10.96, |
| 674 |
'symbols': 'COHHHH', |
| 675 |
'magmoms': None, |
| 676 |
'positions': [[-0.047131, 0.664389, 0. ], |
| 677 |
[-0.047131, -0.758551, 0. ], |
| 678 |
[-1.092995, 0.969785, 0. ], |
| 679 |
[ 0.878534, -1.048458, 0. ], |
| 680 |
[ 0.437145, 1.080376, 0.891772], |
| 681 |
[ 0.437145, 1.080376, -0.891772]]}, |
| 682 |
'N2': {
|
| 683 |
'description': "N2 molecule, D*h symm.", |
| 684 |
'name': "N_2", |
| 685 |
'enthalpy': 0.0, |
| 686 |
'ZPE': 3.4243, |
| 687 |
'thermal correction': 2.0733, |
| 688 |
'ionization energy': 15.58, |
| 689 |
'vertical ionization energy': 15.58, |
| 690 |
'symbols': 'NN', |
| 691 |
'magmoms': None, |
| 692 |
'positions': [[ 0. , 0. , 0.56499], |
| 693 |
[ 0. , 0. , -0.56499]]}, |
| 694 |
'N2H4': {
|
| 695 |
'description': "Hydrazine (H2N-NH2), C2 symm.", |
| 696 |
'name': "H_2NNH_2", |
| 697 |
'enthalpy': 22.8, |
| 698 |
'ZPE': 32.9706, |
| 699 |
'thermal correction': 2.6531, |
| 700 |
'ionization energy': 8.10, |
| 701 |
'vertical ionization energy': 8.98, |
| 702 |
'symbols': 'NNHHHH', |
| 703 |
'magmoms': None, |
| 704 |
'positions': [[ 0. , 0.718959, -0.077687], |
| 705 |
[ 0. , -0.718959, -0.077687], |
| 706 |
[ 0.211082, 1.092752, 0.847887], |
| 707 |
[-0.948214, 1.005026, -0.304078], |
| 708 |
[-0.211082, -1.092752, 0.847887], |
| 709 |
[ 0.948214, -1.005026, -0.304078]]}, |
| 710 |
'NO': {
|
| 711 |
'description': "NO radical, C*v symm, 2-Pi.", |
| 712 |
'name': "NO", |
| 713 |
'enthalpy': 21.6, |
| 714 |
'ZPE': 2.7974, |
| 715 |
'thermal correction': 2.0745, |
| 716 |
'ionization energy': 9.26, |
| 717 |
'vertical ionization energy': 9.26, |
| 718 |
'symbols': 'NO', |
| 719 |
'magmoms': [ 0.6, 0.4], |
| 720 |
'positions': [[ 0. , 0. , -0.609442], |
| 721 |
[ 0. , 0. , 0.533261]]}, |
| 722 |
'O2': {
|
| 723 |
'description': "O2 molecule, D*h symm, Triplet.", |
| 724 |
'name': "O_2", |
| 725 |
'enthalpy': 0.0, |
| 726 |
'ZPE': 2.3444, |
| 727 |
'thermal correction': 2.0752, |
| 728 |
'ionization energy': 12.07, |
| 729 |
'vertical ionization energy': 12.30, |
| 730 |
'symbols': 'OO', |
| 731 |
'magmoms': [ 1., 1.], |
| 732 |
'positions': [[ 0. , 0. , 0.622978], |
| 733 |
[ 0. , 0. , -0.622978]]}, |
| 734 |
'H2O2': {
|
| 735 |
'description': "Hydrogen peroxide (HO-OH), C2 symm.", |
| 736 |
'name': "HOOH", |
| 737 |
'enthalpy': -32.5, |
| 738 |
'ZPE': 16.4081, |
| 739 |
'thermal correction': 2.6230, |
| 740 |
'ionization energy': 10.58, |
| 741 |
'vertical ionization energy': 11.70, |
| 742 |
'symbols': 'OOHH', |
| 743 |
'magmoms': None, |
| 744 |
'positions': [[ 0. , 0.734058, -0.05275 ], |
| 745 |
[ 0. , -0.734058, -0.05275 ], |
| 746 |
[ 0.839547, 0.880752, 0.422001], |
| 747 |
[-0.839547, -0.880752, 0.422001]]}, |
| 748 |
'F2': {
|
| 749 |
'description': "F2 molecule, D*h symm.", |
| 750 |
'name': "F_2", |
| 751 |
'enthalpy': 0.0, |
| 752 |
'ZPE': 1.5179, |
| 753 |
'thermal correction': 2.0915, |
| 754 |
'ionization energy': 15.70, |
| 755 |
'vertical ionization energy': 15.70, |
| 756 |
'symbols': 'FF', |
| 757 |
'magmoms': None, |
| 758 |
'positions': [[ 0. , 0. , 0.710304], |
| 759 |
[ 0. , 0. , -0.710304]]}, |
| 760 |
'CO2': {
|
| 761 |
'description': "Carbon dioxide (CO2), D*h symm.", |
| 762 |
'name': "CO_2", |
| 763 |
'enthalpy': -94.1, |
| 764 |
'ZPE': 7.3130, |
| 765 |
'thermal correction': 2.2321, |
| 766 |
'ionization energy': 13.78, |
| 767 |
'vertical ionization energy': 13.78, |
| 768 |
'symbols': 'COO', |
| 769 |
'magmoms': None, |
| 770 |
'positions': [[ 0. , 0. , 0. ], |
| 771 |
[ 0. , 0. , 1.178658], |
| 772 |
[ 0. , 0. , -1.178658]]}, |
| 773 |
'Na2': {
|
| 774 |
'description': "Disodium (Na2), D*h symm.", |
| 775 |
'name': "Na_2", |
| 776 |
'enthalpy': 34.0, |
| 777 |
'ZPE': 0.2246, |
| 778 |
'thermal correction': 2.4699, |
| 779 |
'ionization energy': 4.89, |
| 780 |
'symbols': 'NaNa', |
| 781 |
'magmoms': None, |
| 782 |
'positions': [[ 0. , 0. , 1.576262], |
| 783 |
[ 0. , 0. , -1.576262]]}, |
| 784 |
'Si2': {
|
| 785 |
'description': "Si2 molecule, D*h symm, Triplet (3-Sigma-G-).", |
| 786 |
'name': "Si_2", |
| 787 |
'enthalpy': 139.9, |
| 788 |
'ZPE': 0.7028, |
| 789 |
'thermal correction': 2.2182, |
| 790 |
'ionization energy': 7.90, |
| 791 |
'symbols': 'SiSi', |
| 792 |
'magmoms': [ 1., 1.], |
| 793 |
'positions': [[ 0. , 0. , 1.130054], |
| 794 |
[ 0. , 0. , -1.130054]]}, |
| 795 |
'P2': {
|
| 796 |
'description': "P2 molecule, D*h symm.", |
| 797 |
'name': "P_2", |
| 798 |
'enthalpy': 34.3, |
| 799 |
'ZPE': 1.1358, |
| 800 |
'thermal correction': 2.1235, |
| 801 |
'ionization energy': 10.53, |
| 802 |
'vertical ionization energy': 10.62, |
| 803 |
'symbols': 'PP', |
| 804 |
'magmoms': None, |
| 805 |
'positions': [[ 0. , 0. , 0.966144], |
| 806 |
[ 0. , 0. , -0.966144]]}, |
| 807 |
'S2': {
|
| 808 |
'description': "S2 molecule, D*h symm, triplet.", |
| 809 |
'name': "S_2", |
| 810 |
'enthalpy': 30.7, |
| 811 |
'ZPE': 1.0078, |
| 812 |
'thermal correction': 2.1436, |
| 813 |
'ionization energy': 9.36, |
| 814 |
'vertical ionization energy': 9.55, |
| 815 |
'symbols': 'SS', |
| 816 |
'magmoms': [ 1., 1.], |
| 817 |
'positions': [[ 0. , 0. , 0.960113], |
| 818 |
[ 0. , 0. , -0.960113]]}, |
| 819 |
'Cl2': {
|
| 820 |
'description': "Cl2 molecule, D*h symm.", |
| 821 |
'name': "Cl_2", |
| 822 |
'enthalpy': 0.0, |
| 823 |
'ZPE': 0.7737, |
| 824 |
'thermal correction': 2.1963, |
| 825 |
'ionization energy': 11.48, |
| 826 |
'vertical ionization energy': 11.49, |
| 827 |
'symbols': 'ClCl', |
| 828 |
'magmoms': None, |
| 829 |
'positions': [[ 0. , 0. , 1.007541], |
| 830 |
[ 0. , 0. , -1.007541]]}, |
| 831 |
'NaCl': {
|
| 832 |
'description': "Sodium Chloride (NaCl), C*v symm.", |
| 833 |
'name': "NaCl", |
| 834 |
'enthalpy': -43.6, |
| 835 |
'ZPE': 0.5152, |
| 836 |
'thermal correction': 2.2935, |
| 837 |
'ionization energy': 9.20, |
| 838 |
'vertical ionization energy': 9.80, |
| 839 |
'symbols': 'NaCl', |
| 840 |
'magmoms': None, |
| 841 |
'positions': [[ 0. , 0. , -1.45166], |
| 842 |
[ 0. , 0. , 0.93931]]}, |
| 843 |
'SiO': {
|
| 844 |
'description': "Silicon monoxide (SiO), C*v symm.", |
| 845 |
'name': "SiO", |
| 846 |
'enthalpy': -24.6, |
| 847 |
'ZPE': 1.7859, |
| 848 |
'thermal correction': 2.0821, |
| 849 |
'ionization energy': 11.49, |
| 850 |
'symbols': 'SiO', |
| 851 |
'magmoms': None, |
| 852 |
'positions': [[ 0. , 0. , 0.560846], |
| 853 |
[ 0. , 0. , -0.98148 ]]}, |
| 854 |
'CS': {
|
| 855 |
'description': "Carbon monosulfide (CS), C*v symm.", |
| 856 |
'name': "SC", |
| 857 |
'enthalpy': 66.9, |
| 858 |
'ZPE': 1.8242, |
| 859 |
'thermal correction': 2.0814, |
| 860 |
'ionization energy': 11.33, |
| 861 |
'symbols': 'CS', |
| 862 |
'magmoms': None, |
| 863 |
'positions': [[ 0. , 0. , -1.123382], |
| 864 |
[ 0. , 0. , 0.421268]]}, |
| 865 |
'SO': {
|
| 866 |
'description': "Sulfur monoxide (SO), C*v symm, triplet.", |
| 867 |
'name': "SO", |
| 868 |
'enthalpy': 1.2, |
| 869 |
'ZPE': 1.6158, |
| 870 |
'thermal correction': 2.0877, |
| 871 |
'ionization energy': 11.29, |
| 872 |
'symbols': 'OS', |
| 873 |
'magmoms': [ 1., 1.], |
| 874 |
'positions': [[ 0. , 0. , -1.015992], |
| 875 |
[ 0. , 0. , 0.507996]]}, |
| 876 |
'ClO': {
|
| 877 |
'description': "ClO radical, C*v symm, 2-PI.", |
| 878 |
'name': "ClO", |
| 879 |
'enthalpy': 24.2, |
| 880 |
'ZPE': 1.1923, |
| 881 |
'thermal correction': 2.1172, |
| 882 |
'ionization energy': 10.89, |
| 883 |
'vertical ionization energy': 11.01, |
| 884 |
'symbols': 'ClO', |
| 885 |
'magmoms': [ 1., 0.], |
| 886 |
'positions': [[ 0. , 0. , 0.514172], |
| 887 |
[ 0. , 0. , -1.092615]]}, |
| 888 |
'ClF': {
|
| 889 |
'description': "ClF molecule, C*v symm, 1-SG.", |
| 890 |
'name': "FCl", |
| 891 |
'enthalpy': -13.2, |
| 892 |
'ZPE': 1.1113, |
| 893 |
'thermal correction': 2.1273, |
| 894 |
'ionization energy': 12.66, |
| 895 |
'vertical ionization energy': 12.77, |
| 896 |
'symbols': 'FCl', |
| 897 |
'magmoms': None, |
| 898 |
'positions': [[ 0. , 0. , -1.084794], |
| 899 |
[ 0. , 0. , 0.574302]]}, |
| 900 |
'Si2H6': {
|
| 901 |
'description': "Disilane (H3Si-SiH3), D3d symm.", |
| 902 |
'name': "Si_2H_6", |
| 903 |
'enthalpy': 19.1, |
| 904 |
'ZPE': 30.2265, |
| 905 |
'thermal correction': 3.7927, |
| 906 |
'ionization energy': 9.74, |
| 907 |
'vertical ionization energy': 10.53, |
| 908 |
'symbols': 'SiSiHHHHHH', |
| 909 |
'magmoms': None, |
| 910 |
'positions': [[ 0. , 0. , 1.167683], |
| 911 |
[ 0. , 0. , -1.167683], |
| 912 |
[ 0. , 1.393286, 1.68602 ], |
| 913 |
[-1.206621, -0.696643, 1.68602 ], |
| 914 |
[ 1.206621, -0.696643, 1.68602 ], |
| 915 |
[ 0. , -1.393286, -1.68602 ], |
| 916 |
[-1.206621, 0.696643, -1.68602 ], |
| 917 |
[ 1.206621, 0.696643, -1.68602 ]]}, |
| 918 |
'CH3Cl': {
|
| 919 |
'description': "Methyl chloride (CH3Cl), C3v symm.", |
| 920 |
'name': "CH_3Cl", |
| 921 |
'enthalpy': -19.6, |
| 922 |
'ZPE': 23.3013, |
| 923 |
'thermal correction': 2.4956, |
| 924 |
'symbols': 'CClHHH', |
| 925 |
'ionization energy': 11.26, |
| 926 |
'vertical ionization energy': 11.29, |
| 927 |
'magmoms': None, |
| 928 |
'positions': [[ 0. , 0. , -1.121389], |
| 929 |
[ 0. , 0. , 0.655951], |
| 930 |
[ 0. , 1.029318, -1.47428 ], |
| 931 |
[ 0.891415, -0.514659, -1.47428 ], |
| 932 |
[-0.891415, -0.514659, -1.47428 ]]}, |
| 933 |
'CH3SH': {
|
| 934 |
'description': "Methanethiol (H3C-SH), Staggered, Cs symm.", |
| 935 |
'name': "H_3CSH", |
| 936 |
'enthalpy': -5.5, |
| 937 |
'ZPE': 28.3973, |
| 938 |
'thermal correction': 2.8690, |
| 939 |
'ionization energy': 9.44, |
| 940 |
'vertical ionization energy': 9.44, |
| 941 |
'symbols': 'CSHHHH', |
| 942 |
'magmoms': None, |
| 943 |
'positions': [[-0.047953, 1.149519, 0. ], |
| 944 |
[-0.047953, -0.664856, 0. ], |
| 945 |
[ 1.283076, -0.823249, 0. ], |
| 946 |
[-1.092601, 1.461428, 0. ], |
| 947 |
[ 0.432249, 1.551207, 0.892259], |
| 948 |
[ 0.432249, 1.551207, -0.892259]]}, |
| 949 |
'HOCl': {
|
| 950 |
'description': "HOCl molecule, Cs symm.", |
| 951 |
'name': "HOCl", |
| 952 |
'enthalpy': -17.8, |
| 953 |
'ZPE': 8.1539, |
| 954 |
'thermal correction': 2.4416, |
| 955 |
'ionization energy': 11.12, |
| 956 |
'symbols': 'OHCl', |
| 957 |
'magmoms': None, |
| 958 |
'positions': [[ 0.036702, 1.113517, 0. ], |
| 959 |
[-0.917548, 1.328879, 0. ], |
| 960 |
[ 0.036702, -0.602177, 0. ]]}, |
| 961 |
'SO2': {
|
| 962 |
'description': "Sulfur dioxide (SO2), C2v symm.", |
| 963 |
'name': "SO_2", |
| 964 |
'enthalpy': -71.0, |
| 965 |
'ZPE': 4.3242, |
| 966 |
'thermal correction': 2.5245, |
| 967 |
'ionization energy': 12.35, |
| 968 |
'vertical ionization energy': 12.50, |
| 969 |
'symbols': 'SOO', |
| 970 |
'magmoms': None, |
| 971 |
'positions': [[ 0. , 0. , 0.370268], |
| 972 |
[ 0. , 1.277617, -0.370268], |
| 973 |
[ 0. , -1.277617, -0.370268]]}, |
| 974 |
'BF3': {
|
| 975 |
'description': "BF3, Planar D3h symm.", |
| 976 |
'name': "BF_3", |
| 977 |
'enthalpy': -271.4, |
| 978 |
'ZPE': 7.8257, |
| 979 |
'thermal correction': 2.7893, |
| 980 |
'symbols': 'BFFF', |
| 981 |
'magmoms': None, |
| 982 |
'positions': [[ 0. , 0. , 0. ], |
| 983 |
[ 0. , 1.32176 , 0. ], |
| 984 |
[ 1.144678, -0.66088 , 0. ], |
| 985 |
[-1.144678, -0.66088 , 0. ]]}, |
| 986 |
'BCl3': {
|
| 987 |
'description': "BCl3, Planar D3h symm.", |
| 988 |
'name': "BCl_3", |
| 989 |
'enthalpy': -96.3, |
| 990 |
'ZPE': 4.6536, |
| 991 |
'thermal correction': 3.3729, |
| 992 |
'symbols': 'BClClCl', |
| 993 |
'magmoms': None, |
| 994 |
'positions': [[ 0. , 0. , 0. ], |
| 995 |
[ 0. , 1.735352, 0. ], |
| 996 |
[ 1.502859, -0.867676, 0. ], |
| 997 |
[-1.502859, -0.867676, 0. ]]}, |
| 998 |
'AlF3': {
|
| 999 |
'description': "AlF3, Planar D3h symm.", |
| 1000 |
'name': "AlF_3", |
| 1001 |
'enthalpy': -289.0, |
| 1002 |
'ZPE': 4.8645, |
| 1003 |
'thermal correction': 3.3986, |
| 1004 |
'symbols': 'AlFFF', |
| 1005 |
'magmoms': None, |
| 1006 |
'positions': [[ 0. , 0. , 0. ], |
| 1007 |
[ 0. , 1.64472 , 0. ], |
| 1008 |
[ 1.424369, -0.82236 , 0. ], |
| 1009 |
[-1.424369, -0.82236 , 0. ]]}, |
| 1010 |
'AlCl3': {
|
| 1011 |
'description': "AlCl3, Planar D3h symm.", |
| 1012 |
'name': "AlCl_3", |
| 1013 |
'enthalpy': -139.7, |
| 1014 |
'ZPE': 2.9687, |
| 1015 |
'thermal correction': 3.9464, |
| 1016 |
'symbols': 'AlClClCl', |
| 1017 |
'magmoms': None, |
| 1018 |
'positions': [[ 0. , 0. , 0. ], |
| 1019 |
[ 0. , 2.069041, 0. ], |
| 1020 |
[ 1.791842, -1.03452 , 0. ], |
| 1021 |
[-1.791842, -1.03452 , 0. ]]}, |
| 1022 |
'CF4': {
|
| 1023 |
'description': "CF4, Td symm.", |
| 1024 |
'name': "CF_4", |
| 1025 |
'enthalpy': -223.0, |
| 1026 |
'ZPE': 10.5999, |
| 1027 |
'thermal correction': 3.0717, |
| 1028 |
'symbols': 'CFFFF', |
| 1029 |
'magmoms': None, |
| 1030 |
'positions': [[ 0. , 0. , 0. ], |
| 1031 |
[ 0.767436, 0.767436, 0.767436], |
| 1032 |
[-0.767436, -0.767436, 0.767436], |
| 1033 |
[-0.767436, 0.767436, -0.767436], |
| 1034 |
[ 0.767436, -0.767436, -0.767436]]}, |
| 1035 |
'CCl4': {
|
| 1036 |
'description': "CCl4, Td symm.", |
| 1037 |
'name': "CCl_4", |
| 1038 |
'enthalpy': -22.9, |
| 1039 |
'ZPE': 5.7455, |
| 1040 |
'thermal correction': 4.1754, |
| 1041 |
'symbols': 'CClClClCl', |
| 1042 |
'magmoms': None, |
| 1043 |
'positions': [[ 0. , 0. , 0. ], |
| 1044 |
[ 1.02134, 1.02134, 1.02134], |
| 1045 |
[-1.02134, -1.02134, 1.02134], |
| 1046 |
[-1.02134, 1.02134, -1.02134], |
| 1047 |
[ 1.02134, -1.02134, -1.02134]]}, |
| 1048 |
'OCS': {
|
| 1049 |
'description': "O=C=S, Linear, C*v symm.", |
| 1050 |
'name': "COS", |
| 1051 |
'enthalpy': -33.1, |
| 1052 |
'ZPE': 5.7706, |
| 1053 |
'thermal correction': 2.3663, |
| 1054 |
'symbols': 'OCS', |
| 1055 |
'magmoms': None, |
| 1056 |
'positions': [[ 0. , 0. , -1.699243], |
| 1057 |
[ 0. , 0. , -0.520492], |
| 1058 |
[ 0. , 0. , 1.044806]]}, |
| 1059 |
'CS2': {
|
| 1060 |
'description': "CS2, Linear, D*h symm.", |
| 1061 |
'name': "CS_2", |
| 1062 |
'enthalpy': 28.0, |
| 1063 |
'ZPE': 4.3380, |
| 1064 |
'thermal correction': 2.5326, |
| 1065 |
'symbols': 'SCS', |
| 1066 |
'magmoms': None, |
| 1067 |
'positions': [[ 0. , 0. , 1.561117], |
| 1068 |
[ 0. , 0. , 0. ], |
| 1069 |
[ 0. , 0. , -1.561117]]}, |
| 1070 |
'COF2': {
|
| 1071 |
'description': "COF2, C2v symm.", |
| 1072 |
'name': "COF_2", |
| 1073 |
'enthalpy': -149.1, |
| 1074 |
'ZPE': 8.8215, |
| 1075 |
'thermal correction': 2.6619, |
| 1076 |
'symbols': 'OCFF', |
| 1077 |
'magmoms': None, |
| 1078 |
'positions': [[ 0. , 0. , 1.330715], |
| 1079 |
[ 0. , 0. , 0.144358], |
| 1080 |
[ 0. , 1.06949 , -0.639548], |
| 1081 |
[ 0. , -1.06949 , -0.639548]]}, |
| 1082 |
'SiF4': {
|
| 1083 |
'description': "SiF4, Td symm.", |
| 1084 |
'name': "SiF_4", |
| 1085 |
'enthalpy': -386.0, |
| 1086 |
'ZPE': 7.8771, |
| 1087 |
'thermal correction': 3.7054, |
| 1088 |
'symbols': 'SiFFFF', |
| 1089 |
'magmoms': None, |
| 1090 |
'positions': [[ 0. , 0. , 0. ], |
| 1091 |
[ 0.912806, 0.912806, 0.912806], |
| 1092 |
[-0.912806, -0.912806, 0.912806], |
| 1093 |
[-0.912806, 0.912806, -0.912806], |
| 1094 |
[ 0.912806, -0.912806, -0.912806]]}, |
| 1095 |
'SiCl4': {
|
| 1096 |
'description': "SiCl4, Td symm.", |
| 1097 |
'name': "SiCl_4", |
| 1098 |
'enthalpy': -158.4, |
| 1099 |
'ZPE': 4.4396, |
| 1100 |
'thermal correction': 4.7182, |
| 1101 |
'symbols': 'SiClClClCl', |
| 1102 |
'magmoms': None, |
| 1103 |
'positions': [[ 0. , 0. , 0. ], |
| 1104 |
[ 1.169349, 1.169349, 1.169349], |
| 1105 |
[-1.169349, -1.169349, 1.169349], |
| 1106 |
[ 1.169349, -1.169349, -1.169349], |
| 1107 |
[-1.169349, 1.169349, -1.169349]]}, |
| 1108 |
'N2O': {
|
| 1109 |
'description': "N2O, Cs symm.", |
| 1110 |
'name': "N_2O", |
| 1111 |
'enthalpy': 19.6, |
| 1112 |
'ZPE': 6.9748, |
| 1113 |
'thermal correction': 2.2710, |
| 1114 |
'symbols': 'NNO', |
| 1115 |
'magmoms': None, |
| 1116 |
'positions': [[ 0. , 0. , -1.231969], |
| 1117 |
[ 0. , 0. , -0.060851], |
| 1118 |
[ 0. , 0. , 1.131218]]}, |
| 1119 |
'ClNO': {
|
| 1120 |
'description': "ClNO, Cs symm.", |
| 1121 |
'name': "ClNO", |
| 1122 |
'enthalpy': 12.4, |
| 1123 |
'ZPE': 4.0619, |
| 1124 |
'thermal correction': 2.7039, |
| 1125 |
'symbols': 'ClNO', |
| 1126 |
'magmoms': None, |
| 1127 |
'positions': [[-0.537724, -0.961291, 0. ], |
| 1128 |
[ 0. , 0.997037, 0. ], |
| 1129 |
[ 1.142664, 1.170335, 0. ]]}, |
| 1130 |
'NF3': {
|
| 1131 |
'description': "NF3, C3v symm.", |
| 1132 |
'name': "NF_3", |
| 1133 |
'enthalpy': -31.6, |
| 1134 |
'ZPE': 6.4477, |
| 1135 |
'thermal correction': 2.8301, |
| 1136 |
'symbols': 'NFFF', |
| 1137 |
'magmoms': None, |
| 1138 |
'positions': [[ 0. , 0. , 0.489672], |
| 1139 |
[ 0. , 1.238218, -0.126952], |
| 1140 |
[ 1.072328, -0.619109, -0.126952], |
| 1141 |
[-1.072328, -0.619109, -0.126952]]}, |
| 1142 |
'PF3': {
|
| 1143 |
'description': "PF3, C3v symm.", |
| 1144 |
'name': "PF_3", |
| 1145 |
'enthalpy': -229.1, |
| 1146 |
'ZPE': 5.2981, |
| 1147 |
'thermal correction': 3.1288, |
| 1148 |
'symbols': 'PFFF', |
| 1149 |
'magmoms': None, |
| 1150 |
'positions': [[ 0. , 0. , 0.506767], |
| 1151 |
[ 0. , 1.383861, -0.281537], |
| 1152 |
[ 1.198459, -0.691931, -0.281537], |
| 1153 |
[-1.198459, -0.691931, -0.281537]]}, |
| 1154 |
'O3': {
|
| 1155 |
'description': "O3 (Ozone), C2v symm.", |
| 1156 |
'name': "O_3", |
| 1157 |
'enthalpy': 34.1, |
| 1158 |
'ZPE': 4.6178, |
| 1159 |
'thermal correction': 2.4479, |
| 1160 |
'symbols': 'OOO', |
| 1161 |
'magmoms': None, |
| 1162 |
'positions': [[ 0. , 1.10381 , -0.228542], |
| 1163 |
[ 0. , 0. , 0.457084], |
| 1164 |
[ 0. , -1.10381 , -0.228542]]}, |
| 1165 |
'F2O': {
|
| 1166 |
'description': "F2O, C2v symm.", |
| 1167 |
'name': "F_2O", |
| 1168 |
'enthalpy': 5.9, |
| 1169 |
'ZPE': 3.4362, |
| 1170 |
'thermal correction': 2.5747, |
| 1171 |
'symbols': 'FOF', |
| 1172 |
'magmoms': None, |
| 1173 |
'positions': [[ 0. , 1.110576, -0.273729], |
| 1174 |
[ 0. , 0. , 0.61589 ], |
| 1175 |
[ 0. , -1.110576, -0.273729]]}, |
| 1176 |
'ClF3': {
|
| 1177 |
'description': "ClF3, C2v symm.", |
| 1178 |
'name': "ClF_3", |
| 1179 |
'enthalpy': -38.0, |
| 1180 |
'ZPE': 4.2922, |
| 1181 |
'thermal correction': 3.3289, |
| 1182 |
'symbols': 'ClFFF', |
| 1183 |
'magmoms': None, |
| 1184 |
'positions': [[ 0. , 0. , 0.376796], |
| 1185 |
[ 0. , 0. , -1.258346], |
| 1186 |
[ 0. , 1.714544, 0.27331 ], |
| 1187 |
[ 0. , -1.714544, 0.27331 ]]}, |
| 1188 |
'C2F4': {
|
| 1189 |
'description': "C2F4 (F2C=CF2), D2H symm.", |
| 1190 |
'name': "C_2F_4", |
| 1191 |
'enthalpy': -157.4, |
| 1192 |
'ZPE': 13.4118, |
| 1193 |
'thermal correction': 3.9037, |
| 1194 |
'symbols': 'CCFFFF', |
| 1195 |
'magmoms': None, |
| 1196 |
'positions': [[ 0. , 0. , 0.66323 ], |
| 1197 |
[ 0. , 0. , -0.66323 ], |
| 1198 |
[ 0. , 1.112665, 1.385652], |
| 1199 |
[ 0. , -1.112665, 1.385652], |
| 1200 |
[ 0. , 1.112665, -1.385652], |
| 1201 |
[ 0. , -1.112665, -1.385652]]}, |
| 1202 |
'C2Cl4': {
|
| 1203 |
'description': "C2Cl4 (Cl2C=CCl2), D2h symm.", |
| 1204 |
'name': "C_2Cl_4", |
| 1205 |
'enthalpy': -3.0, |
| 1206 |
'ZPE': 9.4628, |
| 1207 |
'thermal correction': 4.7132, |
| 1208 |
'symbols': 'CCClClClCl', |
| 1209 |
'magmoms': None, |
| 1210 |
'positions': [[ 0. , 0. , 0.675402], |
| 1211 |
[ 0. , 0. , -0.675402], |
| 1212 |
[ 0. , 1.448939, 1.589701], |
| 1213 |
[ 0. , -1.448939, 1.589701], |
| 1214 |
[ 0. , -1.448939, -1.589701], |
| 1215 |
[ 0. , 1.448939, -1.589701]]}, |
| 1216 |
'CF3CN': {
|
| 1217 |
'description': "CF3CN, C3v symm.", |
| 1218 |
'name': "CF_3CN", |
| 1219 |
'enthalpy': -118.4, |
| 1220 |
'ZPE': 14.1020, |
| 1221 |
'thermal correction': 3.7996, |
| 1222 |
'symbols': 'CCFFFN', |
| 1223 |
'magmoms': None, |
| 1224 |
'positions': [[ 0. , 0. , -0.32635 ], |
| 1225 |
[ 0. , 0. , 1.15083 ], |
| 1226 |
[ 0. , 1.257579, -0.787225], |
| 1227 |
[ 1.089096, -0.62879 , -0.787225], |
| 1228 |
[-1.089096, -0.62879 , -0.787225], |
| 1229 |
[ 0. , 0. , 2.329741]]}, |
| 1230 |
'C3H4_C3v': {
|
| 1231 |
'description': "Propyne (C3H4), C3v symm.", |
| 1232 |
'name': "CH_3CCH (propyne)", |
| 1233 |
'enthalpy': 44.2, |
| 1234 |
'ZPE': 34.2614, |
| 1235 |
'thermal correction': 3.1193, |
| 1236 |
'symbols': 'CCCHHHH', |
| 1237 |
'magmoms': None, |
| 1238 |
'positions': [[ 0. , 0. , 0.214947], |
| 1239 |
[ 0. , 0. , 1.43313 ], |
| 1240 |
[ 0. , 0. , -1.246476], |
| 1241 |
[ 0. , 0. , 2.498887], |
| 1242 |
[ 0. , 1.021145, -1.636167], |
| 1243 |
[ 0.884337, -0.510572, -1.636167], |
| 1244 |
[-0.884337, -0.510572, -1.636167]]}, |
| 1245 |
'C3H4_D2d': {
|
| 1246 |
'description': "Allene (C3H4), D2d symm.", |
| 1247 |
'name': "CH_2=C=CH_2 (allene)", |
| 1248 |
'enthalpy': 45.5, |
| 1249 |
'ZPE': 34.1189, |
| 1250 |
'thermal correction': 2.9744, |
| 1251 |
'symbols': 'CCCHHHH', |
| 1252 |
'magmoms': None, |
| 1253 |
'positions': [[ 0. , 0. , 0. ], |
| 1254 |
[ 0. , 0. , 1.31119 ], |
| 1255 |
[ 0. , 0. , -1.31119 ], |
| 1256 |
[ 0. , 0.926778, 1.876642], |
| 1257 |
[ 0. , -0.926778, 1.876642], |
| 1258 |
[ 0.926778, 0. , -1.876642], |
| 1259 |
[-0.926778, 0. , -1.876642]]}, |
| 1260 |
'C3H4_C2v': {
|
| 1261 |
'description': "Cyclopropene (C3H4), C2v symm.", |
| 1262 |
'name': "C_3H_4 (cyclopropene)", |
| 1263 |
'enthalpy': 66.2, |
| 1264 |
'ZPE': 34.7603, |
| 1265 |
'thermal correction': 2.6763, |
| 1266 |
'symbols': 'CCCHHHH', |
| 1267 |
'magmoms': None, |
| 1268 |
'positions': [[ 0. , 0. , 0.858299], |
| 1269 |
[ 0. , -0.650545, -0.498802], |
| 1270 |
[ 0. , 0.650545, -0.498802], |
| 1271 |
[ 0.912438, 0. , 1.456387], |
| 1272 |
[-0.912438, 0. , 1.456387], |
| 1273 |
[ 0. , -1.584098, -1.038469], |
| 1274 |
[ 0. , 1.584098, -1.038469]]}, |
| 1275 |
'C3H6_Cs': {
|
| 1276 |
'description': "Propene (C3H6), Cs symm.", |
| 1277 |
'name': "CH_3CH=CH_2 (propylene)", |
| 1278 |
'enthalpy': 4.8, |
| 1279 |
'ZPE': 49.1836, |
| 1280 |
'thermal correction': 3.1727, |
| 1281 |
'symbols': 'CCHHHCHHH', |
| 1282 |
'magmoms': None, |
| 1283 |
'positions': [[ 1.29129 , 0.133682, 0. ], |
| 1284 |
[ 0. , 0.479159, 0. ], |
| 1285 |
[ 1.60116 , -0.90742 , 0. ], |
| 1286 |
[ 2.0808 , 0.877337, 0. ], |
| 1287 |
[-0.263221, 1.536098, 0. ], |
| 1288 |
[-1.139757, -0.492341, 0. ], |
| 1289 |
[-0.776859, -1.523291, 0. ], |
| 1290 |
[-1.77554 , -0.352861, 0.88042 ], |
| 1291 |
[-1.77554 , -0.352861, -0.88042 ]]}, |
| 1292 |
'C3H6_D3h': {
|
| 1293 |
'description': "Cyclopropane (C3H6), D3h symm.", |
| 1294 |
'name': "C_3H_6 (cyclopropane)", |
| 1295 |
'enthalpy': 12.7, |
| 1296 |
'ZPE': 50.2121, |
| 1297 |
'thermal correction': 2.7272, |
| 1298 |
'symbols': 'CCCHHHHHH', |
| 1299 |
'magmoms': None, |
| 1300 |
'positions': [[ 0. , 0.866998, 0. ], |
| 1301 |
[ 0.750842, -0.433499, 0. ], |
| 1302 |
[-0.750842, -0.433499, 0. ], |
| 1303 |
[ 0. , 1.455762, 0.910526], |
| 1304 |
[ 0. , 1.455762, -0.910526], |
| 1305 |
[ 1.260727, -0.727881, -0.910526], |
| 1306 |
[ 1.260727, -0.727881, 0.910526], |
| 1307 |
[-1.260727, -0.727881, 0.910526], |
| 1308 |
[-1.260727, -0.727881, -0.910526]]}, |
| 1309 |
'C3H8': {
|
| 1310 |
'description': "Propane (C3H8), C2v symm.", |
| 1311 |
'name': "C_3H_8 (propane)", |
| 1312 |
'enthalpy': -25.0, |
| 1313 |
'ZPE': 63.8008, |
| 1314 |
'thermal correction': 3.4632, |
| 1315 |
'symbols': 'CCCHHHHHHHH', |
| 1316 |
'magmoms': None, |
| 1317 |
'positions': [[ 0. , 0. , 0.587716], |
| 1318 |
[ 0. , 1.266857, -0.260186], |
| 1319 |
[ 0. , -1.266857, -0.260186], |
| 1320 |
[-0.876898, 0. , 1.244713], |
| 1321 |
[ 0.876898, 0. , 1.244713], |
| 1322 |
[ 0. , 2.16615 , 0.362066], |
| 1323 |
[ 0. , -2.16615 , 0.362066], |
| 1324 |
[ 0.883619, 1.304234, -0.904405], |
| 1325 |
[-0.883619, 1.304234, -0.904405], |
| 1326 |
[-0.883619, -1.304234, -0.904405], |
| 1327 |
[ 0.883619, -1.304234, -0.904405]]}, |
| 1328 |
'butadiene': {
|
| 1329 |
'description': "Trans-1,3-butadiene (C4H6), C2h symm.", |
| 1330 |
'name': "CH_2CHCHCH_2 (butadiene)", |
| 1331 |
'enthalpy': 26.3, |
| 1332 |
'ZPE': 52.6273, |
| 1333 |
'thermal correction': 3.5341, |
| 1334 |
'symbols': 'CCCCHHHHHH', |
| 1335 |
'magmoms': None, |
| 1336 |
'positions': [[ 0.605711, 1.74655 , 0. ], |
| 1337 |
[ 0.605711, 0.404083, 0. ], |
| 1338 |
[-0.605711, -0.404083, 0. ], |
| 1339 |
[-0.605711, -1.74655 , 0. ], |
| 1340 |
[ 1.527617, 2.317443, 0. ], |
| 1341 |
[-0.321132, 2.313116, 0. ], |
| 1342 |
[ 1.553503, -0.13364 , 0. ], |
| 1343 |
[-1.553503, 0.13364 , 0. ], |
| 1344 |
[ 0.321132, -2.313116, 0. ], |
| 1345 |
[-1.527617, -2.317443, 0. ]]}, |
| 1346 |
'2-butyne': {
|
| 1347 |
'description': "Dimethylacetylene (2-butyne, C4H6), D3h symm (eclipsed).", |
| 1348 |
'name': "C_4H_6 (2-butyne)", |
| 1349 |
'enthalpy': 34.8, |
| 1350 |
'ZPE': 51.8731, |
| 1351 |
'thermal correction': 4.2344, |
| 1352 |
'symbols': 'CCCCHHHHHH', |
| 1353 |
'magmoms': None, |
| 1354 |
'positions': [[ 0. , 0. , 2.071955], |
| 1355 |
[ 0. , 0. , 0.60997 ], |
| 1356 |
[ 0. , 0. , -0.60997 ], |
| 1357 |
[ 0. , 0. , -2.071955], |
| 1358 |
[ 0. , 1.020696, 2.464562], |
| 1359 |
[-0.883949, -0.510348, 2.464562], |
| 1360 |
[ 0.883949, -0.510348, 2.464562], |
| 1361 |
[ 0. , 1.020696, -2.464562], |
| 1362 |
[ 0.883949, -0.510348, -2.464562], |
| 1363 |
[-0.883949, -0.510348, -2.464562]]}, |
| 1364 |
'methylenecyclopropane': {
|
| 1365 |
'description': "Methylenecyclopropane (C4H6), C2v symm.", |
| 1366 |
'name': "C_4H_6 (methylene cyclopropane)", |
| 1367 |
'enthalpy': 47.9, |
| 1368 |
'ZPE': 52.6230, |
| 1369 |
'thermal correction': 3.2881, |
| 1370 |
'symbols': 'CCCCHHHHHH', |
| 1371 |
'magmoms': None, |
| 1372 |
'positions': [[ 0. , 0. , 0.315026], |
| 1373 |
[ 0. , -0.76792 , -0.932032], |
| 1374 |
[ 0. , 0.76792 , -0.932032], |
| 1375 |
[ 0. , 0. , 1.640027], |
| 1376 |
[-0.912794, -1.271789, -1.239303], |
| 1377 |
[ 0.912794, -1.271789, -1.239303], |
| 1378 |
[ 0.912794, 1.271789, -1.239303], |
| 1379 |
[-0.912794, 1.271789, -1.239303], |
| 1380 |
[ 0. , -0.926908, 2.20564 ], |
| 1381 |
[ 0. , 0.926908, 2.20564 ]]}, |
| 1382 |
'bicyclobutane': {
|
| 1383 |
'description': "Bicyclo[1.1.0]butane (C4H6), C2v symm.", |
| 1384 |
'name': "C_4H_6 (bicyclobutane)", |
| 1385 |
'enthalpy': 51.9, |
| 1386 |
'ZPE': 53.3527, |
| 1387 |
'thermal correction': 2.9637, |
| 1388 |
'symbols': 'CCCCHHHHHH', |
| 1389 |
'magmoms': None, |
| 1390 |
'positions': [[ 0. , 1.131343, 0.310424], |
| 1391 |
[ 0. , -1.131343, 0.310424], |
| 1392 |
[ 0.747952, 0. , -0.311812], |
| 1393 |
[-0.747952, 0. , -0.311812], |
| 1394 |
[ 0. , 1.237033, 1.397617], |
| 1395 |
[ 0. , 2.077375, -0.227668], |
| 1396 |
[ 0. , -1.237033, 1.397617], |
| 1397 |
[ 0. , -2.077375, -0.227668], |
| 1398 |
[ 1.41441 , 0. , -1.161626], |
| 1399 |
[-1.41441 , 0. , -1.161626]]}, |
| 1400 |
'cyclobutene': {
|
| 1401 |
'description': "Cyclobutene (C4H6), C2v symm.", |
| 1402 |
'name': "C_4H_6 (cyclobutene)", |
| 1403 |
'enthalpy': 37.4, |
| 1404 |
'ZPE': 53.4105, |
| 1405 |
'thermal correction': 3.0108, |
| 1406 |
'symbols': 'CCCCHHHHHH', |
| 1407 |
'magmoms': None, |
| 1408 |
'positions': [[ 0. , -0.672762, 0.811217], |
| 1409 |
[ 0. , 0.672762, 0.811217], |
| 1410 |
[ 0. , -0.78198 , -0.696648], |
| 1411 |
[ 0. , 0.78198 , -0.696648], |
| 1412 |
[ 0. , -1.422393, 1.597763], |
| 1413 |
[ 0. , 1.422393, 1.597763], |
| 1414 |
[-0.88931 , -1.239242, -1.142591], |
| 1415 |
[ 0.88931 , -1.239242, -1.142591], |
| 1416 |
[ 0.88931 , 1.239242, -1.142591], |
| 1417 |
[-0.88931 , 1.239242, -1.142591]]}, |
| 1418 |
'cyclobutane': {
|
| 1419 |
'description': "Cyclobutane (C4H8), D2d symm.", |
| 1420 |
'name': "C_4H_8 (cyclobutane)", |
| 1421 |
'enthalpy': 6.8, |
| 1422 |
'ZPE': 68.3314, |
| 1423 |
'thermal correction': 3.2310, |
| 1424 |
'symbols': 'CCCCHHHHHHHH', |
| 1425 |
'magmoms': None, |
| 1426 |
'positions': [[ 0. , 1.071142, 0.147626], |
| 1427 |
[ 0. , -1.071142, 0.147626], |
| 1428 |
[-1.071142, 0. , -0.147626], |
| 1429 |
[ 1.071142, 0. , -0.147626], |
| 1430 |
[ 0. , 1.986858, -0.450077], |
| 1431 |
[ 0. , 1.342921, 1.20752 ], |
| 1432 |
[ 0. , -1.986858, -0.450077], |
| 1433 |
[ 0. , -1.342921, 1.20752 ], |
| 1434 |
[-1.986858, 0. , 0.450077], |
| 1435 |
[-1.342921, 0. , -1.20752 ], |
| 1436 |
[ 1.986858, 0. , 0.450077], |
| 1437 |
[ 1.342921, 0. , -1.20752 ]]}, |
| 1438 |
'isobutene': {
|
| 1439 |
'description': "Isobutene (C4H8), Single bonds trans, C2v symm.", |
| 1440 |
'name': "C_4H_8 (isobutene)", |
| 1441 |
'enthalpy': -4.0, |
| 1442 |
'ZPE': 66.5693, |
| 1443 |
'thermal correction': 3.9495, |
| 1444 |
'symbols': 'CCHHCHHHCHHH', |
| 1445 |
'magmoms': None, |
| 1446 |
'positions': [[ 0. , 0. , 1.458807], |
| 1447 |
[ 0. , 0. , 0.119588], |
| 1448 |
[ 0. , 0.924302, 2.028409], |
| 1449 |
[ 0. , -0.924302, 2.028409], |
| 1450 |
[ 0. , 1.272683, -0.678803], |
| 1451 |
[ 0. , 2.153042, -0.031588], |
| 1452 |
[ 0.880211, 1.323542, -1.329592], |
| 1453 |
[-0.880211, 1.323542, -1.329592], |
| 1454 |
[ 0. , -1.272683, -0.678803], |
| 1455 |
[ 0. , -2.153042, -0.031588], |
| 1456 |
[-0.880211, -1.323542, -1.329592], |
| 1457 |
[ 0.880211, -1.323542, -1.329592]]}, |
| 1458 |
'trans-butane': {
|
| 1459 |
'description': "Trans-butane (C4H10), C2h symm.", |
| 1460 |
'name': "C_4H_{10} (trans butane)", |
| 1461 |
'enthalpy': -30.0, |
| 1462 |
'ZPE': 81.3980, |
| 1463 |
'thermal correction': 4.2633, |
| 1464 |
'symbols': 'CCCCHHHHHHHHHH', |
| 1465 |
'magmoms': None, |
| 1466 |
'positions': [[ 0.702581, 1.820873, 0. ], |
| 1467 |
[ 0.702581, 0.296325, 0. ], |
| 1468 |
[-0.702581, -0.296325, 0. ], |
| 1469 |
[-0.702581, -1.820873, 0. ], |
| 1470 |
[ 1.719809, 2.22234 , 0. ], |
| 1471 |
[-1.719809, -2.22234 , 0. ], |
| 1472 |
[ 0.188154, 2.210362, 0.883614], |
| 1473 |
[ 0.188154, 2.210362, -0.883614], |
| 1474 |
[-0.188154, -2.210362, 0.883614], |
| 1475 |
[-0.188154, -2.210362, -0.883614], |
| 1476 |
[ 1.247707, -0.07266 , -0.877569], |
| 1477 |
[ 1.247707, -0.07266 , 0.877569], |
| 1478 |
[-1.247707, 0.07266 , -0.877569], |
| 1479 |
[-1.247707, 0.07266 , 0.877569]]}, |
| 1480 |
'isobutane': {
|
| 1481 |
'description': "Isobutane (C4H10), C3v symm.", |
| 1482 |
'name': "C_4H_{10} (isobutane)", |
| 1483 |
'enthalpy': -32.1, |
| 1484 |
'ZPE': 81.1050, |
| 1485 |
'thermal correction': 4.2282, |
| 1486 |
'symbols': 'CHCHHHCHHHCHHH', |
| 1487 |
'magmoms': None, |
| 1488 |
'positions': [[ 0. , 0. , 0.376949], |
| 1489 |
[ 0. , 0. , 1.475269], |
| 1490 |
[ 0. , 1.45029 , -0.096234], |
| 1491 |
[ 0. , 1.493997, -1.190847], |
| 1492 |
[-0.885482, 1.984695, 0.261297], |
| 1493 |
[ 0.885482, 1.984695, 0.261297], |
| 1494 |
[ 1.255988, -0.725145, -0.096234], |
| 1495 |
[ 1.293839, -0.746998, -1.190847], |
| 1496 |
[ 2.161537, -0.225498, 0.261297], |
| 1497 |
[ 1.276055, -1.759198, 0.261297], |
| 1498 |
[-1.255988, -0.725145, -0.096234], |
| 1499 |
[-1.293839, -0.746998, -1.190847], |
| 1500 |
[-1.276055, -1.759198, 0.261297], |
| 1501 |
[-2.161537, -0.225498, 0.261297]]}, |
| 1502 |
'C5H8': {
|
| 1503 |
'description': "Spiropentane (C5H8), D2d symm.", |
| 1504 |
'name': "C_5H_8 (spiropentane)", |
| 1505 |
'enthalpy': 44.3, |
| 1506 |
'ZPE': 70.9964, |
| 1507 |
'thermal correction': 3.7149, |
| 1508 |
'symbols': 'CCCCCHHHHHHHH', |
| 1509 |
'magmoms': None, |
| 1510 |
'positions': [[ 0. , 0. , 0. ], |
| 1511 |
[ 0. , 0.762014, 1.265752], |
| 1512 |
[ 0. , -0.762014, 1.265752], |
| 1513 |
[ 0.762014, 0. , -1.265752], |
| 1514 |
[-0.762014, 0. , -1.265752], |
| 1515 |
[-0.914023, 1.265075, 1.56809 ], |
| 1516 |
[ 0.914023, 1.265075, 1.56809 ], |
| 1517 |
[-0.914023, -1.265075, 1.56809 ], |
| 1518 |
[ 0.914023, -1.265075, 1.56809 ], |
| 1519 |
[ 1.265075, -0.914023, -1.56809 ], |
| 1520 |
[ 1.265075, 0.914023, -1.56809 ], |
| 1521 |
[-1.265075, -0.914023, -1.56809 ], |
| 1522 |
[-1.265075, 0.914023, -1.56809 ]]}, |
| 1523 |
'C6H6': {
|
| 1524 |
'description': "Benzene (C6H6), D6h symm.", |
| 1525 |
'name': "C_6H_6 (benzene)", |
| 1526 |
'enthalpy': 19.7, |
| 1527 |
'ZPE': 61.9252, |
| 1528 |
'thermal correction': 3.3886, |
| 1529 |
'ionization energy': 9.24, |
| 1530 |
'vertical ionization energy': 9.25, |
| 1531 |
'symbols': 'CCCCCCHHHHHH', |
| 1532 |
'magmoms': None, |
| 1533 |
'positions': [[ 0. , 1.395248, 0. ], |
| 1534 |
[ 1.20832 , 0.697624, 0. ], |
| 1535 |
[ 1.20832 , -0.697624, 0. ], |
| 1536 |
[ 0. , -1.395248, 0. ], |
| 1537 |
[-1.20832 , -0.697624, 0. ], |
| 1538 |
[-1.20832 , 0.697624, 0. ], |
| 1539 |
[ 0. , 2.48236 , 0. ], |
| 1540 |
[ 2.149787, 1.24118 , 0. ], |
| 1541 |
[ 2.149787, -1.24118 , 0. ], |
| 1542 |
[ 0. , -2.48236 , 0. ], |
| 1543 |
[-2.149787, -1.24118 , 0. ], |
| 1544 |
[-2.149787, 1.24118 , 0. ]]}, |
| 1545 |
'H2CF2': {
|
| 1546 |
'description': "Difluoromethane (H2CF2), C2v symm.", |
| 1547 |
'name': "CH_2F_2", |
| 1548 |
'enthalpy': -107.7, |
| 1549 |
'ZPE': 20.2767, |
| 1550 |
'thermal correction': 2.5552, |
| 1551 |
'symbols': 'CFFHH', |
| 1552 |
'magmoms': None, |
| 1553 |
'positions': [[ 0. , 0. , 0.502903], |
| 1554 |
[ 0. , 1.109716, -0.290601], |
| 1555 |
[ 0. , -1.109716, -0.290601], |
| 1556 |
[-0.908369, 0. , 1.106699], |
| 1557 |
[ 0.908369, 0. , 1.106699]]}, |
| 1558 |
'HCF3': {
|
| 1559 |
'description': "Trifluoromethane (HCF3), C3v symm.", |
| 1560 |
'name': "CHF_3", |
| 1561 |
'enthalpy': -166.6, |
| 1562 |
'ZPE': 15.7072, |
| 1563 |
'thermal correction': 2.7717, |
| 1564 |
'symbols': 'CHFFF', |
| 1565 |
'magmoms': None, |
| 1566 |
'positions': [[ 0. , 0. , 0.341023], |
| 1567 |
[ 0. , 0. , 1.429485], |
| 1568 |
[ 0. , 1.2582 , -0.128727], |
| 1569 |
[ 1.089633, -0.6291 , -0.128727], |
| 1570 |
[-1.089633, -0.6291 , -0.128727]]}, |
| 1571 |
'H2CCl2': {
|
| 1572 |
'description': "Dichloromethane (H2CCl2), C2v symm.", |
| 1573 |
'name': "CH_2Cl_2", |
| 1574 |
'enthalpy': -22.8, |
| 1575 |
'ZPE': 18.0930, |
| 1576 |
'thermal correction': 2.8527, |
| 1577 |
'symbols': 'CClClHH', |
| 1578 |
'magmoms': None, |
| 1579 |
'positions': [[ 0. , 0. , 0.759945], |
| 1580 |
[ 0. , 1.4742 , -0.215115], |
| 1581 |
[ 0. , -1.4742 , -0.215115], |
| 1582 |
[-0.894585, 0. , 1.377127], |
| 1583 |
[ 0.894585, 0. , 1.377127]]}, |
| 1584 |
'HCCl3': {
|
| 1585 |
'description': "Chloroform (HCCl3), C3v symm.", |
| 1586 |
'name': "CHCl_3", |
| 1587 |
'enthalpy': -24.7, |
| 1588 |
'ZPE': 12.1975, |
| 1589 |
'thermal correction': 3.4262, |
| 1590 |
'symbols': 'CHClClCl', |
| 1591 |
'magmoms': None, |
| 1592 |
'positions': [[ 0. , 0. , 0.451679], |
| 1593 |
[ 0. , 0. , 1.537586], |
| 1594 |
[ 0. , 1.681723, -0.083287], |
| 1595 |
[ 1.456415, -0.840862, -0.083287], |
| 1596 |
[-1.456415, -0.840862, -0.083287]]}, |
| 1597 |
'H3CNH2': {
|
| 1598 |
'description': "Methylamine (H3C-NH2), Cs symm.", |
| 1599 |
'name': "CH_3NH_2 (methylamine)", |
| 1600 |
'enthalpy': -5.5, |
| 1601 |
'ZPE': 39.5595, |
| 1602 |
'thermal correction': 2.7428, |
| 1603 |
'symbols': 'CNHHHHH', |
| 1604 |
'magmoms': None, |
| 1605 |
'positions': [[ 0.051736, 0.704422, 0. ], |
| 1606 |
[ 0.051736, -0.759616, 0. ], |
| 1607 |
[-0.941735, 1.176192, 0. ], |
| 1608 |
[-0.458181, -1.099433, 0.81237 ], |
| 1609 |
[-0.458181, -1.099433, -0.81237 ], |
| 1610 |
[ 0.592763, 1.056727, 0.88067 ], |
| 1611 |
[ 0.592763, 1.056727, -0.88067 ]]}, |
| 1612 |
'CH3CN': {
|
| 1613 |
'description': "Acetonitrile (CH3-CN), C3v symm.", |
| 1614 |
'name': "CH_3CN (methyl cyanide)", |
| 1615 |
'enthalpy': 18.0, |
| 1616 |
'ZPE': 28.0001, |
| 1617 |
'thermal correction': 2.8552, |
| 1618 |
'symbols': 'CCNHHH', |
| 1619 |
'magmoms': None, |
| 1620 |
'positions': [[ 0. , 0. , -1.18693 ], |
| 1621 |
[ 0. , 0. , 0.273874], |
| 1622 |
[ 0. , 0. , 1.452206], |
| 1623 |
[ 0. , 1.024986, -1.56237 ], |
| 1624 |
[ 0.887664, -0.512493, -1.56237 ], |
| 1625 |
[-0.887664, -0.512493, -1.56237 ]]}, |
| 1626 |
'CH3NO2': {
|
| 1627 |
'description': "Nitromethane (CH3-NO2), Cs symm.", |
| 1628 |
'name': "CH_3NO_2 (nitromethane)", |
| 1629 |
'enthalpy': -17.8, |
| 1630 |
'ZPE': 30.7568, |
| 1631 |
'thermal correction': 2.7887, |
| 1632 |
'symbols': 'CNHHHOO', |
| 1633 |
'magmoms': None, |
| 1634 |
'positions': [[-0.114282, -1.314565, 0. ], |
| 1635 |
[ 0. , 0.16648 , 0. ], |
| 1636 |
[ 0.899565, -1.715256, 0. ], |
| 1637 |
[-0.640921, -1.607212, 0.904956], |
| 1638 |
[-0.640921, -1.607212, -0.904956], |
| 1639 |
[ 0.066748, 0.728232, -1.103775], |
| 1640 |
[ 0.066748, 0.728232, 1.103775]]}, |
| 1641 |
'CH3ONO': {
|
| 1642 |
'description': "Methylnitrite (CH3-O-N=O), NOCH trans, ONOC cis, Cs symm.", |
| 1643 |
'name': "CH_3ONO (methyl nitrite)", |
| 1644 |
'enthalpy': -15.9, |
| 1645 |
'ZPE': 29.9523, |
| 1646 |
'thermal correction': 3.3641, |
| 1647 |
'symbols': 'COHHHNO', |
| 1648 |
'magmoms': None, |
| 1649 |
'positions': [[-1.316208, 0.309247, 0. ], |
| 1650 |
[ 0. , 0.896852, 0. ], |
| 1651 |
[-1.985538, 1.166013, 0. ], |
| 1652 |
[-1.464336, -0.304637, 0.890672], |
| 1653 |
[-1.464336, -0.304637, -0.890672], |
| 1654 |
[ 1.045334, -0.022815, 0. ], |
| 1655 |
[ 0.686764, -1.178416, 0. ]]}, |
| 1656 |
'CH3SiH3': {
|
| 1657 |
'description': "Methylsilane (CH3-SiH3), C3v symm.", |
| 1658 |
'name': "CH_3SiH_3 (methyl silane)", |
| 1659 |
'enthalpy': -7.0, |
| 1660 |
'ZPE': 37.6606, |
| 1661 |
'thermal correction': 3.2486, |
| 1662 |
'symbols': 'CSiHHHHHH', |
| 1663 |
'magmoms': None, |
| 1664 |
'positions': [[ 0. , 0. , -1.244466], |
| 1665 |
[ 0. , 0. , 0.635703], |
| 1666 |
[ 0. , -1.019762, -1.636363], |
| 1667 |
[-0.88314 , 0.509881, -1.636363], |
| 1668 |
[ 0.88314 , 0.509881, -1.636363], |
| 1669 |
[ 0. , 1.391234, 1.158682], |
| 1670 |
[-1.204844, -0.695617, 1.158682], |
| 1671 |
[ 1.204844, -0.695617, 1.158682]]}, |
| 1672 |
'HCOOH': {
|
| 1673 |
'description': "Formic Acid (HCOOH), HOCO cis, Cs symm.", |
| 1674 |
'name': "HCOOH (formic acid)", |
| 1675 |
'enthalpy': -90.5, |
| 1676 |
'ZPE': 20.9525, |
| 1677 |
'thermal correction': 2.5853, |
| 1678 |
'symbols': 'OCOHH', |
| 1679 |
'magmoms': None, |
| 1680 |
'positions': [[-1.040945, -0.436432, 0. ], |
| 1681 |
[ 0. , 0.423949, 0. ], |
| 1682 |
[ 1.169372, 0.103741, 0. ], |
| 1683 |
[-0.64957 , -1.335134, 0. ], |
| 1684 |
[-0.377847, 1.452967, 0. ]]}, |
| 1685 |
'HCOOCH3': {
|
| 1686 |
'description': "Methyl formate (HCOOCH3), Cs symm.", |
| 1687 |
'name': "HCOOCH_3 (methyl formate)", |
| 1688 |
'enthalpy': -85.0, |
| 1689 |
'ZPE': 38.3026, |
| 1690 |
'thermal correction': 3.4726, |
| 1691 |
'symbols': 'COOHCHHH', |
| 1692 |
'magmoms': None, |
| 1693 |
'positions': [[-0.931209, -0.083866, 0. ], |
| 1694 |
[-0.711019, -1.278209, 0. ], |
| 1695 |
[ 0. , 0.886841, 0. ], |
| 1696 |
[-1.92836 , 0.374598, 0. ], |
| 1697 |
[ 1.356899, 0.397287, 0. ], |
| 1698 |
[ 1.980134, 1.288164, 0. ], |
| 1699 |
[ 1.541121, -0.206172, 0.889397], |
| 1700 |
[ 1.541121, -0.206172, -0.889397]]}, |
| 1701 |
'CH3CONH2': {
|
| 1702 |
'description': "Acetamide (CH3CONH2), C1 symm.", |
| 1703 |
'name': "CH_3CONH_2 (acetamide)", |
| 1704 |
'enthalpy': -57.0, |
| 1705 |
'ZPE': 45.2566, |
| 1706 |
'thermal correction': 3.9313, |
| 1707 |
'symbols': 'OCNCHHHHH', |
| 1708 |
'magmoms': None, |
| 1709 |
'positions': [[ 4.24546000e-01, 1.32702400e+00, 8.03400000e-03], |
| 1710 |
[ 7.71580000e-02, 1.49789000e-01, -4.24900000e-03], |
| 1711 |
[ 9.85518000e-01, -8.78537000e-01, -4.89100000e-02], |
| 1712 |
[ -1.37147500e+00, -2.88665000e-01, -1.44000000e-04], |
| 1713 |
[ 7.07952000e-01, -1.82424900e+00, 1.69942000e-01], |
| 1714 |
[ -1.99722900e+00, 5.84922000e-01, -1.75477000e-01], |
| 1715 |
[ -1.56084200e+00, -1.03927000e+00, -7.71686000e-01], |
| 1716 |
[ -1.63211300e+00, -7.23007000e-01, 9.69814000e-01], |
| 1717 |
[ 1.95313300e+00, -6.31574000e-01, 1.11866000e-01]]}, |
| 1718 |
'CH2NHCH2': {
|
| 1719 |
'description': "Aziridine (cyclic CH2-NH-CH2 ring), C2v symm.", |
| 1720 |
'name': "C_2H_4NH (aziridine)", |
| 1721 |
'enthalpy': 30.2, |
| 1722 |
'ZPE': 43.3728, |
| 1723 |
'thermal correction': 2.6399, |
| 1724 |
'symbols': 'CNCHHHHH', |
| 1725 |
'magmoms': None, |
| 1726 |
'positions': [[-0.03845 , -0.397326, 0.739421], |
| 1727 |
[-0.03845 , 0.875189, 0. ], |
| 1728 |
[-0.03845 , -0.397326, -0.739421], |
| 1729 |
[ 0.903052, 1.268239, 0. ], |
| 1730 |
[-0.955661, -0.604926, 1.280047], |
| 1731 |
[-0.955661, -0.604926, -1.280047], |
| 1732 |
[ 0.869409, -0.708399, 1.249033], |
| 1733 |
[ 0.869409, -0.708399, -1.249033]]}, |
| 1734 |
'NCCN': {
|
| 1735 |
'description': "Cyanogen (NCCN). D*h symm.", |
| 1736 |
'name': "NCCN (cyanogen)", |
| 1737 |
'enthalpy': 73.3, |
| 1738 |
'ZPE': 10.2315, |
| 1739 |
'thermal correction': 2.9336, |
| 1740 |
'symbols': 'NCCN', |
| 1741 |
'magmoms': None, |
| 1742 |
'positions': [[ 0. , 0. , 1.875875], |
| 1743 |
[ 0. , 0. , 0.690573], |
| 1744 |
[ 0. , 0. , -0.690573], |
| 1745 |
[ 0. , 0. , -1.875875]]}, |
| 1746 |
'C2H6NH': {
|
| 1747 |
'description': "Dimethylamine, (CH3)2NH, Cs symm.", |
| 1748 |
'name': "(CH_3)_2NH (dimethylamine)", |
| 1749 |
'enthalpy': -4.4, |
| 1750 |
'ZPE': 57.0287, |
| 1751 |
'thermal correction': 3.3760, |
| 1752 |
'symbols': 'CNCHHHHHHH', |
| 1753 |
'magmoms': None, |
| 1754 |
'positions': [[-0.02753 , -0.224702, 1.20488 ], |
| 1755 |
[-0.02753 , 0.59247 , 0. ], |
| 1756 |
[-0.02753 , -0.224702, -1.20488 ], |
| 1757 |
[ 0.791501, -0.962742, 1.248506], |
| 1758 |
[ 0.039598, 0.421182, 2.083405], |
| 1759 |
[-0.97222 , -0.772987, 1.26175 ], |
| 1760 |
[ 0.805303, 1.17822 , 0. ], |
| 1761 |
[ 0.791501, -0.962742, -1.248506], |
| 1762 |
[ 0.039598, 0.421182, -2.083405], |
| 1763 |
[-0.97222 , -0.772987, -1.26175 ]]}, |
| 1764 |
'CH3CH2NH2': {
|
| 1765 |
'description': "Trans-Ethylamine (CH3-CH2-NH2), Cs symm.", |
| 1766 |
'name': "CH_3CH_2NH_2 (trans ethylamine)", |
| 1767 |
'enthalpy': -11.3, |
| 1768 |
'ZPE': 57.2420, |
| 1769 |
'thermal correction': 3.3678, |
| 1770 |
'symbols': 'CCNHHHHHHH', |
| 1771 |
'magmoms': None, |
| 1772 |
'positions': [[ 1.210014, -0.353598, 0. ], |
| 1773 |
[ 0. , 0.575951, 0. ], |
| 1774 |
[-1.305351, -0.087478, 0. ], |
| 1775 |
[ 2.14931 , 0.208498, 0. ], |
| 1776 |
[ 1.201796, -0.99776 , 0.884909], |
| 1777 |
[ 1.201796, -0.99776 , -0.884909], |
| 1778 |
[ 0.034561, 1.230963, -0.876478], |
| 1779 |
[ 0.034561, 1.230963, 0.876478], |
| 1780 |
[-1.372326, -0.69834 , 0.813132], |
| 1781 |
[-1.372326, -0.69834 , -0.813132]]}, |
| 1782 |
'H2CCO': {
|
| 1783 |
'description': "Ketene (H2C=C=O), C2v symm.", |
| 1784 |
'name': "CH_2CO (ketene)", |
| 1785 |
'enthalpy': -11.4, |
| 1786 |
'ZPE': 19.5984, |
| 1787 |
'thermal correction': 2.8075, |
| 1788 |
'symbols': 'CCHHO', |
| 1789 |
'magmoms': None, |
| 1790 |
'positions': [[ 0. , 0. , -1.21934 ], |
| 1791 |
[ 0. , 0. , 0.09892 ], |
| 1792 |
[ 0. , 0.938847, -1.753224], |
| 1793 |
[ 0. , -0.938847, -1.753224], |
| 1794 |
[ 0. , 0. , 1.27862 ]]}, |
| 1795 |
'CH2OCH2': {
|
| 1796 |
'description': "Oxirane (cyclic CH2-O-CH2 ring), C2v symm.", |
| 1797 |
'name': "C_2H_4O (oxirane)", |
| 1798 |
'enthalpy': -12.6, |
| 1799 |
'ZPE': 35.4204, |
| 1800 |
'thermal correction': 2.5816, |
| 1801 |
'symbols': 'COCHHHH', |
| 1802 |
'magmoms': None, |
| 1803 |
'positions': [[ 0. , 0.73158 , -0.375674], |
| 1804 |
[ 0. , 0. , 0.86095 ], |
| 1805 |
[ 0. , -0.73158 , -0.375674], |
| 1806 |
[ 0.919568, 1.268821, -0.594878], |
| 1807 |
[-0.919568, 1.268821, -0.594878], |
| 1808 |
[-0.919568, -1.268821, -0.594878], |
| 1809 |
[ 0.919568, -1.268821, -0.594878]]}, |
| 1810 |
'CH3CHO': {
|
| 1811 |
'description': "Acetaldehyde (CH3CHO), Cs symm.", |
| 1812 |
'name': "CH_3CHO (acetaldehyde)", |
| 1813 |
'enthalpy': -39.7, |
| 1814 |
'ZPE': 34.2288, |
| 1815 |
'thermal correction': 3.0428, |
| 1816 |
'symbols': 'OCHCHHH', |
| 1817 |
'magmoms': None, |
| 1818 |
'positions': [[ 1.218055, 0.36124 , 0. ], |
| 1819 |
[ 0. , 0.464133, 0. ], |
| 1820 |
[-0.477241, 1.465295, 0. ], |
| 1821 |
[-0.948102, -0.700138, 0. ], |
| 1822 |
[-0.385946, -1.634236, 0. ], |
| 1823 |
[-1.596321, -0.652475, 0.880946], |
| 1824 |
[-1.596321, -0.652475, -0.880946]]}, |
| 1825 |
'OCHCHO': {
|
| 1826 |
'description': "Glyoxal (O=CH-CH=O). Trans, C2h symm.", |
| 1827 |
'name': "HCOCOH (glyoxal)", |
| 1828 |
'enthalpy': -50.7, |
| 1829 |
'ZPE': 22.8426, |
| 1830 |
'thermal correction': 3.2518, |
| 1831 |
'symbols': 'CCOHOH', |
| 1832 |
'magmoms': None, |
| 1833 |
'positions': [[ 0. , 0.75643 , 0. ], |
| 1834 |
[ 0. , -0.75643 , 0. ], |
| 1835 |
[ 1.04609 , 1.389916, 0. ], |
| 1836 |
[-0.99994 , 1.228191, 0. ], |
| 1837 |
[-1.04609 , -1.389916, 0. ], |
| 1838 |
[ 0.99994 , -1.228191, 0. ]]}, |
| 1839 |
'CH3CH2OH': {
|
| 1840 |
'description': "Ethanol (trans, CH3CH2OH), Cs symm.", |
| 1841 |
'name': "CH_3CH_2OH (ethanol)", |
| 1842 |
'enthalpy': -56.2, |
| 1843 |
'ZPE': 49.3072, |
| 1844 |
'thermal correction': 3.3252, |
| 1845 |
'symbols': 'CCOHHHHHH', |
| 1846 |
'magmoms': None, |
| 1847 |
'positions': [[ 1.168181, -0.400382, 0. ], |
| 1848 |
[ 0. , 0.559462, 0. ], |
| 1849 |
[-1.190083, -0.227669, 0. ], |
| 1850 |
[-1.946623, 0.381525, 0. ], |
| 1851 |
[ 0.042557, 1.207508, 0.886933], |
| 1852 |
[ 0.042557, 1.207508, -0.886933], |
| 1853 |
[ 2.115891, 0.1448 , 0. ], |
| 1854 |
[ 1.128599, -1.037234, 0.885881], |
| 1855 |
[ 1.128599, -1.037234, -0.885881]]}, |
| 1856 |
'CH3OCH3': {
|
| 1857 |
'description': "DimethylEther (CH3-O-CH3), C2v symm.", |
| 1858 |
'name': "CH_3OCH_3 (dimethylether)", |
| 1859 |
'enthalpy': -44.0, |
| 1860 |
'ZPE': 49.1911, |
| 1861 |
'thermal correction': 3.3139, |
| 1862 |
'symbols': 'COCHHHHHH', |
| 1863 |
'magmoms': None, |
| 1864 |
'positions': [[ 0. , 1.165725, -0.19995 ], |
| 1865 |
[ 0. , 0. , 0.60011 ], |
| 1866 |
[ 0. , -1.165725, -0.19995 ], |
| 1867 |
[ 0. , 2.017769, 0.480203], |
| 1868 |
[ 0.891784, 1.21432 , -0.840474], |
| 1869 |
[-0.891784, 1.21432 , -0.840474], |
| 1870 |
[ 0. , -2.017769, 0.480203], |
| 1871 |
[-0.891784, -1.21432 , -0.840474], |
| 1872 |
[ 0.891784, -1.21432 , -0.840474]]}, |
| 1873 |
'CH2SCH2': {
|
| 1874 |
'description': "Thiooxirane (cyclic CH2-S-CH2 ring), C2v symm.", |
| 1875 |
'name': "C_2H_4S (thiirane)", |
| 1876 |
'enthalpy': 19.6, |
| 1877 |
'ZPE': 33.9483, |
| 1878 |
'thermal correction': 2.7290, |
| 1879 |
'symbols': 'CSCHHHH', |
| 1880 |
'magmoms': None, |
| 1881 |
'positions': [[ 0. , -0.739719, -0.792334], |
| 1882 |
[ 0. , 0. , 0.863474], |
| 1883 |
[ 0. , 0.739719, -0.792334], |
| 1884 |
[-0.91394 , -1.250142, -1.076894], |
| 1885 |
[ 0.91394 , -1.250142, -1.076894], |
| 1886 |
[ 0.91394 , 1.250142, -1.076894], |
| 1887 |
[-0.91394 , 1.250142, -1.076894]]}, |
| 1888 |
'C2H6SO': {
|
| 1889 |
'description': "Dimethylsulfoxide (CH3)2SO, Cs symm.", |
| 1890 |
'name': "(CH_3)_2SO (dimethyl sulfoxide)", |
| 1891 |
'enthalpy': -36.2, |
| 1892 |
'ZPE': 48.8479, |
| 1893 |
'thermal correction': 4.1905, |
| 1894 |
'symbols': 'SOCCHHHHHH', |
| 1895 |
'magmoms': None, |
| 1896 |
'positions': [[ 2.00000000e-06, 2.31838000e-01, -4.38643000e-01], |
| 1897 |
[ 2.00000000e-05, 1.50074200e+00, 3.79819000e-01], |
| 1898 |
[ 1.33952800e+00, -8.09022000e-01, 1.80717000e-01], |
| 1899 |
[ -1.33954800e+00, -8.08992000e-01, 1.80718000e-01], |
| 1900 |
[ 1.25583500e+00, -8.96385000e-01, 1.26682500e+00], |
| 1901 |
[ -2.27940400e+00, -3.13924000e-01, -6.86740000e-02], |
| 1902 |
[ 1.30440700e+00, -1.79332700e+00, -2.92589000e-01], |
| 1903 |
[ 2.27939500e+00, -3.13974000e-01, -6.86740000e-02], |
| 1904 |
[ -1.30444700e+00, -1.79329800e+00, -2.92587000e-01], |
| 1905 |
[ -1.25585700e+00, -8.96355000e-01, 1.26682600e+00]]}, |
| 1906 |
'CH3CH2SH': {
|
| 1907 |
'description': "ThioEthanol (CH3-CH2-SH), Cs symm.", |
| 1908 |
'name': "C_2H_5SH (ethanethiol)", |
| 1909 |
'enthalpy': -11.1, |
| 1910 |
'ZPE': 46.1583, |
| 1911 |
'thermal correction': 3.5900, |
| 1912 |
'symbols': 'CCSHHHHHH', |
| 1913 |
'magmoms': None, |
| 1914 |
'positions': [[ 1.514343, 0.679412, 0. ], |
| 1915 |
[ 0. , 0.826412, 0. ], |
| 1916 |
[-0.756068, -0.831284, 0. ], |
| 1917 |
[-2.035346, -0.427738, 0. ], |
| 1918 |
[-0.32497 , 1.376482, 0.885793], |
| 1919 |
[-0.32497 , 1.376482, -0.885793], |
| 1920 |
[ 1.986503, 1.665082, 0. ], |
| 1921 |
[ 1.854904, 0.137645, 0.885494], |
| 1922 |
[ 1.854904, 0.137645, -0.885494]]}, |
| 1923 |
'CH3SCH3': {
|
| 1924 |
'description': "Dimethyl ThioEther (CH3-S-CH3), C2v symm.", |
| 1925 |
'name': "CH_3SCH_3 (dimethyl sulfide)", |
| 1926 |
'enthalpy': -8.9, |
| 1927 |
'ZPE': 46.6760, |
| 1928 |
'thermal correction': 3.6929, |
| 1929 |
'symbols': 'CSCHHHHHH', |
| 1930 |
'magmoms': None, |
| 1931 |
'positions': [[ 0. , 1.366668, -0.513713], |
| 1932 |
[ 0. , 0. , 0.664273], |
| 1933 |
[ 0. , -1.366668, -0.513713], |
| 1934 |
[ 0. , 2.296687, 0.057284], |
| 1935 |
[ 0.891644, 1.34568 , -1.144596], |
| 1936 |
[-0.891644, 1.34568 , -1.144596], |
| 1937 |
[ 0. , -2.296687, 0.057284], |
| 1938 |
[-0.891644, -1.34568 , -1.144596], |
| 1939 |
[ 0.891644, -1.34568 , -1.144596]]}, |
| 1940 |
'H2CCHF': {
|
| 1941 |
'description': "Vinyl fluoride (H2C=CHF), Cs symm.", |
| 1942 |
'name': "CH_2=CHF (vinyl fluoride)", |
| 1943 |
'enthalpy': -33.2, |
| 1944 |
'ZPE': 27.2785, |
| 1945 |
'thermal correction': 2.7039, |
| 1946 |
'symbols': 'CCFHHH', |
| 1947 |
'magmoms': None, |
| 1948 |
'positions': [[ 0. , 0.437714, 0. ], |
| 1949 |
[ 1.191923, -0.145087, 0. ], |
| 1950 |
[-1.148929, -0.278332, 0. ], |
| 1951 |
[-0.186445, 1.505778, 0. ], |
| 1952 |
[ 1.291348, -1.222833, 0. ], |
| 1953 |
[ 2.083924, 0.466279, 0. ]]}, |
| 1954 |
'CH3CH2Cl': {
|
| 1955 |
'description': "Ethyl chloride (CH3-CH2-Cl), Cs symm.", |
| 1956 |
'name': "C_2H_5Cl (ethyl chloride)", |
| 1957 |
'enthalpy': -26.8, |
| 1958 |
'ZPE': 41.0686, |
| 1959 |
'thermal correction': 3.1488, |
| 1960 |
'symbols': 'CCClHHHHH', |
| 1961 |
'magmoms': None, |
| 1962 |
'positions': [[ 0. , 0.807636, 0. ], |
| 1963 |
[ 1.505827, 0.647832, 0. ], |
| 1964 |
[-0.823553, -0.77997 , 0. ], |
| 1965 |
[-0.344979, 1.341649, 0.885248], |
| 1966 |
[-0.344979, 1.341649, -0.885248], |
| 1967 |
[ 1.976903, 1.634877, 0. ], |
| 1968 |
[ 1.839246, 0.10425 , 0.885398], |
| 1969 |
[ 1.839246, 0.10425 , -0.885398]]}, |
| 1970 |
'H2CCHCl': {
|
| 1971 |
'description': "Vinyl chloride, H2C=CHCl, Cs symm.", |
| 1972 |
'name': "CH_2=CHCl (vinyl chloride)", |
| 1973 |
'enthalpy': 8.9, |
| 1974 |
'ZPE': 26.3554, |
| 1975 |
'thermal correction': 2.8269, |
| 1976 |
'symbols': 'CCClHHH', |
| 1977 |
'magmoms': None, |
| 1978 |
'positions': [[ 0. , 0.756016, 0. ], |
| 1979 |
[ 1.303223, 1.028507, 0. ], |
| 1980 |
[-0.631555, -0.85498 , 0. ], |
| 1981 |
[-0.771098, 1.516963, 0. ], |
| 1982 |
[ 2.056095, 0.249427, 0. ], |
| 1983 |
[ 1.632096, 2.061125, 0. ]]}, |
| 1984 |
'H2CCHCN': {
|
| 1985 |
'description': "CyanoEthylene (H2C=CHCN), Cs symm.", |
| 1986 |
'name': "CH_2=CHCN (acrylonitrile)", |
| 1987 |
'enthalpy': 43.2, |
| 1988 |
'ZPE': 31.4081, |
| 1989 |
'thermal correction': 3.2034, |
| 1990 |
'symbols': 'CCCHHHN', |
| 1991 |
'magmoms': None, |
| 1992 |
'positions': [[-0.161594, -1.638625, 0. ], |
| 1993 |
[ 0.584957, -0.524961, 0. ], |
| 1994 |
[ 0. , 0.782253, 0. ], |
| 1995 |
[-1.245203, -1.598169, 0. ], |
| 1996 |
[ 0.305973, -2.616405, 0. ], |
| 1997 |
[ 1.669863, -0.572107, 0. ], |
| 1998 |
[-0.467259, 1.867811, 0. ]]}, |
| 1999 |
'CH3COCH3': {
|
| 2000 |
'description': "Acetone (CH3-CO-CH3), C2v symm.", |
| 2001 |
'name': "CH_3COCH_3 (acetone)", |
| 2002 |
'enthalpy': -51.9, |
| 2003 |
'ZPE': 51.5587, |
| 2004 |
'thermal correction': 3.9878, |
| 2005 |
'symbols': 'OCCCHHHHHH', |
| 2006 |
'magmoms': None, |
| 2007 |
'positions': [[ 0. , 0. , 1.405591], |
| 2008 |
[ 0. , 0. , 0.17906 ], |
| 2009 |
[ 0. , 1.28549 , -0.616342], |
| 2010 |
[ 0. , -1.28549 , -0.616342], |
| 2011 |
[ 0. , 2.134917, 0.066535], |
| 2012 |
[ 0. , -2.134917, 0.066535], |
| 2013 |
[-0.881086, 1.331548, -1.264013], |
| 2014 |
[ 0.881086, 1.331548, -1.264013], |
| 2015 |
[ 0.881086, -1.331548, -1.264013], |
| 2016 |
[-0.881086, -1.331548, -1.264013]]}, |
| 2017 |
'CH3COOH': {
|
| 2018 |
'description': "Acetic Acid (CH3COOH), Single bonds trans, Cs symm.", |
| 2019 |
'name': "CH_3COOH (acetic acid)", |
| 2020 |
'enthalpy': -103.4, |
| 2021 |
'ZPE': 38.1670, |
| 2022 |
'thermal correction': 3.4770, |
| 2023 |
'symbols': 'COOHCHHH', |
| 2024 |
'magmoms': None, |
| 2025 |
'positions': [[ 0. , 0.15456 , 0. ], |
| 2026 |
[ 0.166384, 1.360084, 0. ], |
| 2027 |
[-1.236449, -0.415036, 0. ], |
| 2028 |
[-1.867646, 0.333582, 0. ], |
| 2029 |
[ 1.073776, -0.892748, 0. ], |
| 2030 |
[ 2.048189, -0.408135, 0. ], |
| 2031 |
[ 0.968661, -1.528353, 0.881747], |
| 2032 |
[ 0.968661, -1.528353, -0.881747]]}, |
| 2033 |
'CH3COF': {
|
| 2034 |
'description': "Acetyl fluoride (CH3COF), HCCO cis, Cs symm.", |
| 2035 |
'name': "CH_3COF (acetyl fluoride)", |
| 2036 |
'enthalpy': -105.7, |
| 2037 |
'ZPE': 30.2742, |
| 2038 |
'thermal correction': 3.3126, |
| 2039 |
'symbols': 'COFCHHH', |
| 2040 |
'magmoms': None, |
| 2041 |
'positions': [[ 0. , 0.186396, 0. ], |
| 2042 |
[ 0.126651, 1.377199, 0. ], |
| 2043 |
[-1.24395 , -0.382745, 0. ], |
| 2044 |
[ 1.049454, -0.876224, 0. ], |
| 2045 |
[ 2.035883, -0.417099, 0. ], |
| 2046 |
[ 0.924869, -1.508407, 0.881549], |
| 2047 |
[ 0.924869, -1.508407, -0.881549]]}, |
| 2048 |
'CH3COCl': {
|
| 2049 |
'description': "Acetyl,Chloride (CH3COCl), HCCO cis, Cs symm.", |
| 2050 |
'name': "CH_3COCl (acetyl chloride)", |
| 2051 |
'enthalpy': -58.0, |
| 2052 |
'ZPE': 29.1855, |
| 2053 |
'thermal correction': 3.5235, |
| 2054 |
'symbols': 'CCClOHHH', |
| 2055 |
'magmoms': None, |
| 2056 |
'positions': [[ 0. , 0.523878, 0. ], |
| 2057 |
[ 1.486075, 0.716377, 0. ], |
| 2058 |
[-0.452286, -1.217999, 0. ], |
| 2059 |
[-0.845539, 1.37494 , 0. ], |
| 2060 |
[ 1.701027, 1.784793, 0. ], |
| 2061 |
[ 1.917847, 0.240067, 0.882679], |
| 2062 |
[ 1.917847, 0.240067, -0.882679]]}, |
| 2063 |
'C3H7Cl': {
|
| 2064 |
'description': "Propyl chloride (CH3CH2CH2Cl), Cs symm.", |
| 2065 |
'name': "CH_3CH_2CH_2Cl (propyl chloride)", |
| 2066 |
'enthalpy': -31.5, |
| 2067 |
'ZPE': 58.6696, |
| 2068 |
'thermal correction': 3.9885, |
| 2069 |
'symbols': 'CCCHHHClHHHH', |
| 2070 |
'magmoms': None, |
| 2071 |
'positions': [[ 0.892629, -0.642344, 0. ], |
| 2072 |
[ 2.365587, -0.245168, 0. ], |
| 2073 |
[ 0. , 0.582921, 0. ], |
| 2074 |
[ 0.663731, -1.252117, 0.879201], |
| 2075 |
[ 0.663731, -1.252117, -0.879201], |
| 2076 |
[ 3.005476, -1.130924, 0. ], |
| 2077 |
[-1.73281 , 0.139743, 0. ], |
| 2078 |
[ 2.614882, 0.347704, -0.88473 ], |
| 2079 |
[ 2.614882, 0.347704, 0.88473 ], |
| 2080 |
[ 0.172881, 1.195836, 0.88646 ], |
| 2081 |
[ 0.172881, 1.195836, -0.88646 ]]}, |
| 2082 |
'C2H6CHOH': {
|
| 2083 |
'description': "Isopropyl alcohol, (CH3)2CH-OH, Gauche isomer, C1 symm.", |
| 2084 |
'name': "(CH_3)_2CHOH (isopropanol)", |
| 2085 |
'enthalpy': -65.2, |
| 2086 |
'ZPE': 66.5612, |
| 2087 |
'thermal correction': 4.0732, |
| 2088 |
'symbols': 'OCHHCCHHHHHH', |
| 2089 |
'magmoms': None, |
| 2090 |
'positions': [[ 2.71910000e-02, 1.36369100e+00, -1.67516000e-01], |
| 2091 |
[ -9.26000000e-04, 3.64590000e-02, 3.70128000e-01], |
| 2092 |
[ 8.59465000e-01, 1.77564700e+00, 1.21307000e-01], |
| 2093 |
[ 7.37100000e-03, 8.21450000e-02, 1.47050600e+00], |
| 2094 |
[ -1.31327500e+00, -5.63514000e-01, -8.89790000e-02], |
| 2095 |
[ 1.20072100e+00, -7.64480000e-01, -1.04920000e-01], |
| 2096 |
[ -1.33400500e+00, -6.07253000e-01, -1.18100900e+00], |
| 2097 |
[ 1.20284300e+00, -8.07817000e-01, -1.19718900e+00], |
| 2098 |
[ -2.14781200e+00, 5.49930000e-02, 2.47676000e-01], |
| 2099 |
[ 2.13646200e+00, -2.99324000e-01, 2.23164000e-01], |
| 2100 |
[ -1.43870900e+00, -1.57427500e+00, 3.08340000e-01], |
| 2101 |
[ 1.17773600e+00, -1.78443600e+00, 2.89967000e-01]]}, |
| 2102 |
'CH3CH2OCH3': {
|
| 2103 |
'description': "Methyl ethyl ether (CH3-CH2-O-CH3), Trans, Cs symm.", |
| 2104 |
'name': "C_2H_5OCH_3 (methyl ethyl ether)", |
| 2105 |
'enthalpy': -51.7, |
| 2106 |
'ZPE': 66.6936, |
| 2107 |
'thermal correction': 4.1058, |
| 2108 |
'symbols': 'OCCCHHHHHHHH', |
| 2109 |
'magmoms': None, |
| 2110 |
'positions': [[ 0.006429, -0.712741, 0. ], |
| 2111 |
[ 0. , 0.705845, 0. ], |
| 2112 |
[ 1.324518, -1.226029, 0. ], |
| 2113 |
[-1.442169, 1.160325, 0. ], |
| 2114 |
[ 0.530962, 1.086484, 0.886881], |
| 2115 |
[ 0.530962, 1.086484, -0.886881], |
| 2116 |
[ 1.241648, -2.313325, 0. ], |
| 2117 |
[ 1.881329, -0.905925, -0.89171 ], |
| 2118 |
[ 1.881329, -0.905925, 0.89171 ], |
| 2119 |
[-1.954863, 0.780605, -0.885855], |
| 2120 |
[-1.954863, 0.780605, 0.885855], |
| 2121 |
[-1.502025, 2.252083, 0. ]]}, |
| 2122 |
'C3H9N': {
|
| 2123 |
'description': "Trimethyl Amine, (CH3)3N, C3v symm.", |
| 2124 |
'name': "(CH_3)_3N (trimethylamine)", |
| 2125 |
'enthalpy': -5.7, |
| 2126 |
'ZPE': 74.1584, |
| 2127 |
'thermal correction': 4.0631, |
| 2128 |
'symbols': 'NCCCHHHHHHHHH', |
| 2129 |
'magmoms': None, |
| 2130 |
'positions': [[ 0. , 0. , 0.395846], |
| 2131 |
[ 0. , 1.378021, -0.065175], |
| 2132 |
[ 1.193401, -0.689011, -0.065175], |
| 2133 |
[-1.193401, -0.689011, -0.065175], |
| 2134 |
[ 0. , 1.461142, -1.167899], |
| 2135 |
[ 0.886156, 1.891052, 0.317655], |
| 2136 |
[-0.886156, 1.891052, 0.317655], |
| 2137 |
[ 1.265386, -0.730571, -1.167899], |
| 2138 |
[ 1.194621, -1.71296 , 0.317655], |
| 2139 |
[ 2.080777, -0.178092, 0.317655], |
| 2140 |
[-1.265386, -0.730571, -1.167899], |
| 2141 |
[-2.080777, -0.178092, 0.317655], |
| 2142 |
[-1.194621, -1.71296 , 0.317655]]}, |
| 2143 |
'C4H4O': {
|
| 2144 |
'description': "Furan (cyclic C4H4O), C2v symm.", |
| 2145 |
'name': "C_4H_4O (furan)", |
| 2146 |
'enthalpy': -8.3, |
| 2147 |
'ZPE': 43.2116, |
| 2148 |
'thermal correction': 2.9480, |
| 2149 |
'symbols': 'OCCCCHHHH', |
| 2150 |
'magmoms': None, |
| 2151 |
'positions': [[ 0. , 0. , 1.163339], |
| 2152 |
[ 0. , 1.0947 , 0.348039], |
| 2153 |
[ 0. , -1.0947 , 0.348039], |
| 2154 |
[ 0. , 0.7132 , -0.962161], |
| 2155 |
[ 0. , -0.7132 , -0.962161], |
| 2156 |
[ 0. , 2.049359, 0.851113], |
| 2157 |
[ 0. , -2.049359, 0.851113], |
| 2158 |
[ 0. , 1.370828, -1.819738], |
| 2159 |
[ 0. , -1.370828, -1.819738]]}, |
| 2160 |
'C4H4S': {
|
| 2161 |
'description': "Thiophene (cyclic C4H4S), C2v symm.", |
| 2162 |
'name': "C_4H_4S (thiophene)", |
| 2163 |
'enthalpy': 27.5, |
| 2164 |
'ZPE': 41.2029, |
| 2165 |
'thermal correction': 3.1702, |
| 2166 |
'symbols': 'SCCCCHHHH', |
| 2167 |
'magmoms': None, |
| 2168 |
'positions': [[ 0.00000000e+00, 0.00000000e+00, 1.18975300e+00], |
| 2169 |
[ 0.00000000e+00, 1.23387600e+00, -1.47400000e-03], |
| 2170 |
[ 0.00000000e+00, -1.23387600e+00, -1.47400000e-03], |
| 2171 |
[ 0.00000000e+00, 7.09173000e-01, -1.27232200e+00], |
| 2172 |
[ 0.00000000e+00, -7.09173000e-01, -1.27232200e+00], |
| 2173 |
[ 0.00000000e+00, 2.27534300e+00, 2.91984000e-01], |
| 2174 |
[ 0.00000000e+00, -2.27534300e+00, 2.91984000e-01], |
| 2175 |
[ 0.00000000e+00, 1.32193400e+00, -2.16723100e+00], |
| 2176 |
[ 0.00000000e+00, -1.32193400e+00, -2.16723100e+00]]}, |
| 2177 |
'C4H4NH': {
|
| 2178 |
'description': "Pyrrole (Planar cyclic C4H4NH), C2v symm.", |
| 2179 |
'name': "C_4H_5N (pyrrole)", |
| 2180 |
'enthalpy': 25.9, |
| 2181 |
'ZPE': 50.9688, |
| 2182 |
'thermal correction': 3.1156, |
| 2183 |
'symbols': 'HNCCCCHHHH', |
| 2184 |
'magmoms': None, |
| 2185 |
'positions': [[ 0. , 0. , 2.129296], |
| 2186 |
[ 0. , 0. , 1.118684], |
| 2187 |
[ 0. , 1.124516, 0.333565], |
| 2188 |
[ 0. , -1.124516, 0.333565], |
| 2189 |
[ 0. , 0.708407, -0.983807], |
| 2190 |
[ 0. , -0.708407, -0.983807], |
| 2191 |
[ 0. , 2.112872, 0.770496], |
| 2192 |
[ 0. , -2.112872, 0.770496], |
| 2193 |
[ 0. , 1.357252, -1.849085], |
| 2194 |
[ 0. , -1.357252, -1.849085]]}, |
| 2195 |
'C5H5N': {
|
| 2196 |
'description': "Pyridine (cyclic C5H5N), C2v symm.", |
| 2197 |
'name': "C_5H_5N (pyridine)", |
| 2198 |
'enthalpy': 33.6, |
| 2199 |
'ZPE': 54.8230, |
| 2200 |
'thermal correction': 3.3007, |
| 2201 |
'symbols': 'NCCCCCHHHHH', |
| 2202 |
'magmoms': None, |
| 2203 |
'positions': [[ 0. , 0. , 1.424672], |
| 2204 |
[ 0. , 0. , -1.386178], |
| 2205 |
[ 0. , 1.144277, 0.720306], |
| 2206 |
[ 0. , -1.144277, 0.720306], |
| 2207 |
[ 0. , -1.196404, -0.672917], |
| 2208 |
[ 0. , 1.196404, -0.672917], |
| 2209 |
[ 0. , 0. , -2.473052], |
| 2210 |
[ 0. , 2.060723, 1.307477], |
| 2211 |
[ 0. , -2.060723, 1.307477], |
| 2212 |
[ 0. , -2.155293, -1.183103], |
| 2213 |
[ 0. , 2.155293, -1.183103]]}, |
| 2214 |
'H2': {
|
| 2215 |
'description': "H2. D*h symm.", |
| 2216 |
'name': "H_2", |
| 2217 |
'enthalpy': 0.0, |
| 2218 |
'ZPE': 6.2908, |
| 2219 |
'thermal correction': 2.0739, |
| 2220 |
'ionization energy': 15.43, |
| 2221 |
'symbols': 'HH', |
| 2222 |
'magmoms': None, |
| 2223 |
'positions': [[ 0. , 0. , 0.368583], |
| 2224 |
[ 0. , 0. , -0.368583]]}, |
| 2225 |
'SH': {
|
| 2226 |
'description': "SH radical, C*v symm.", |
| 2227 |
'name': "HS", |
| 2228 |
'enthalpy': 34.2, |
| 2229 |
'ZPE': 3.7625, |
| 2230 |
'thermal correction': 2.0739, |
| 2231 |
'symbols': 'SH', |
| 2232 |
'magmoms': [ 1., 0.], |
| 2233 |
'positions': [[ 0. , 0. , 0.079083], |
| 2234 |
[ 0. , 0. , -1.26533 ]]}, |
| 2235 |
'CCH': {
|
| 2236 |
'description': "CCH radical, C*v symm.", |
| 2237 |
'name': "CCH", |
| 2238 |
'enthalpy': 135.1, |
| 2239 |
'ZPE': 7.8533, |
| 2240 |
'thermal correction': 2.7830, |
| 2241 |
'symbols': 'CCH', |
| 2242 |
'magmoms': [ 0., 1., 0.], |
| 2243 |
'positions': [[ 0. , 0. , -0.462628], |
| 2244 |
[ 0. , 0. , 0.717162], |
| 2245 |
[ 0. , 0. , -1.527198]]}, |
| 2246 |
'C2H3': {
|
| 2247 |
'description': "C2H3 radical, Cs symm, 2-A'.", |
| 2248 |
'name': "C_2H_3 (2A')", |
| 2249 |
'enthalpy': 71.6, |
| 2250 |
'ZPE': 22.5747, |
| 2251 |
'thermal correction': 2.5483, |
| 2252 |
'symbols': 'CCHHH', |
| 2253 |
'magmoms': [ 0., 1., 0., 0., 0.], |
| 2254 |
'positions': [[ 0.049798, -0.576272, 0. ], |
| 2255 |
[ 0.049798, 0.710988, 0. ], |
| 2256 |
[-0.87675 , -1.151844, 0. ], |
| 2257 |
[ 0.969183, -1.154639, 0. ], |
| 2258 |
[-0.690013, 1.498185, 0. ]]}, |
| 2259 |
'CH3CO': {
|
| 2260 |
'description': "CH3CO radical, HCCO cis, Cs symm, 2-A'.", |
| 2261 |
'name': "CH_3CO (2A')", |
| 2262 |
'enthalpy': -2.4, |
| 2263 |
'ZPE': 26.6070, |
| 2264 |
'thermal correction': 3.0842, |
| 2265 |
'symbols': 'CCHHHO', |
| 2266 |
'magmoms': [ 0.1, 0.6, 0. , 0. , 0. , 0.3], |
| 2267 |
'positions': [[-0.978291, -0.647814, 0. ], |
| 2268 |
[ 0. , 0.506283, 0. ], |
| 2269 |
[-0.455551, -1.607837, 0. ], |
| 2270 |
[-1.617626, -0.563271, 0.881061], |
| 2271 |
[-1.617626, -0.563271, -0.881061], |
| 2272 |
[ 1.195069, 0.447945, 0. ]]}, |
| 2273 |
'H2COH': {
|
| 2274 |
'description': "H2COH radical, C1 symm.", |
| 2275 |
'name': "H_2COH (2A)", |
| 2276 |
'enthalpy': -4.1, |
| 2277 |
'ZPE': 23.1294, |
| 2278 |
'thermal correction': 2.6726, |
| 2279 |
'symbols': 'COHHH', |
| 2280 |
'magmoms': [ 0.7, 0.3, 0. , 0. , 0. ], |
| 2281 |
'positions': [[ 0.687448, 0.029626, -0.082014], |
| 2282 |
[-0.672094, -0.125648, 0.030405], |
| 2283 |
[-1.09185 , 0.740282, -0.095167], |
| 2284 |
[ 1.122783, 0.975263, 0.225993], |
| 2285 |
[ 1.221131, -0.888116, 0.118015]]}, |
| 2286 |
'CH3O': {
|
| 2287 |
'description': "CH3O radical, Cs symm, 2-A'.", |
| 2288 |
'name': "CH_3O CS (2A')", |
| 2289 |
'enthalpy': 4.1, |
| 2290 |
'ZPE': 22.4215, |
| 2291 |
'thermal correction': 2.4969, |
| 2292 |
'symbols': 'COHHH', |
| 2293 |
'magmoms': [ 0., 1., 0., 0., 0.], |
| 2294 |
'positions': [[-0.008618, -0.586475, 0. ], |
| 2295 |
[-0.008618, 0.799541, 0. ], |
| 2296 |
[ 1.055363, -0.868756, 0. ], |
| 2297 |
[-0.467358, -1.004363, 0.903279], |
| 2298 |
[-0.467358, -1.004363, -0.903279]]}, |
| 2299 |
'CH3CH2O': {
|
| 2300 |
'description': "CH3CH2O radical, Cs symm, 2-A''.", |
| 2301 |
'name': "CH_3CH_2O (2A'')", |
| 2302 |
'enthalpy': -3.7, |
| 2303 |
'ZPE': 39.4440, |
| 2304 |
'thermal correction': 3.0158, |
| 2305 |
'symbols': 'CCOHHHHH', |
| 2306 |
'magmoms': [ 0., 0., 1., 0., 0., 0., 0., 0.], |
| 2307 |
'positions': [[ 1.00475700e+00, -5.68263000e-01, 0.00000000e+00], |
| 2308 |
[ 0.00000000e+00, 5.88691000e-01, 0.00000000e+00], |
| 2309 |
[ -1.26006200e+00, 7.29000000e-04, 0.00000000e+00], |
| 2310 |
[ 1.46956000e-01, 1.20468100e+00, 8.96529000e-01], |
| 2311 |
[ 1.46956000e-01, 1.20468100e+00, -8.96529000e-01], |
| 2312 |
[ 2.01936300e+00, -1.64100000e-01, 0.00000000e+00], |
| 2313 |
[ 8.69340000e-01, -1.18683200e+00, 8.88071000e-01], |
| 2314 |
[ 8.69340000e-01, -1.18683200e+00, -8.88071000e-01]]}, |
| 2315 |
'CH3S': {
|
| 2316 |
'description': "CH3S radical, Cs symm, 2-A'.", |
| 2317 |
'name': "CH_3S (2A')", |
| 2318 |
'enthalpy': 29.8, |
| 2319 |
'ZPE': 21.9415, |
| 2320 |
'thermal correction': 2.6054, |
| 2321 |
'symbols': 'CSHHH', |
| 2322 |
'magmoms': [ 0., 1., 0., 0., 0.], |
| 2323 |
'positions': [[-0.003856, 1.106222, 0. ], |
| 2324 |
[-0.003856, -0.692579, 0. ], |
| 2325 |
[ 1.043269, 1.427057, 0. ], |
| 2326 |
[-0.479217, 1.508437, 0.895197], |
| 2327 |
[-0.479217, 1.508437, -0.895197]]}, |
| 2328 |
'C2H5': {
|
| 2329 |
'description': "C2H5 radical, Staggered, Cs symm, 2-A'.", |
| 2330 |
'name': "C_2H_5 (2A')", |
| 2331 |
'enthalpy': 28.9, |
| 2332 |
'ZPE': 36.5675, |
| 2333 |
'thermal correction': 3.0942, |
| 2334 |
'symbols': 'CCHHHHH', |
| 2335 |
'magmoms': [ 0., 1., 0., 0., 0., 0., 0.], |
| 2336 |
'positions': [[-0.014359, -0.694617, 0. ], |
| 2337 |
[-0.014359, 0.794473, 0. ], |
| 2338 |
[ 1.006101, -1.104042, 0. ], |
| 2339 |
[-0.517037, -1.093613, 0.884839], |
| 2340 |
[-0.517037, -1.093613, -0.884839], |
| 2341 |
[ 0.100137, 1.346065, 0.923705], |
| 2342 |
[ 0.100137, 1.346065, -0.923705]]}, |
| 2343 |
'C3H7': {
|
| 2344 |
'description': "(CH3)2CH radical, Cs symm, 2-A'.", |
| 2345 |
'name': "(CH_3)_2CH (2A')", |
| 2346 |
'enthalpy': 21.5, |
| 2347 |
'ZPE': 54.2928, |
| 2348 |
'thermal correction': 3.8435, |
| 2349 |
'symbols': 'CCCHHHHHHH', |
| 2350 |
'magmoms': [ 1., 0., 0., 0., 0., 0., 0., 0., 0., 0.], |
| 2351 |
'positions': [[ 0.014223, 0.54385 , 0. ], |
| 2352 |
[ 0.014223, -0.199742, 1.291572], |
| 2353 |
[ 0.014223, -0.199742, -1.291572], |
| 2354 |
[-0.32289 , 1.575329, 0. ], |
| 2355 |
[ 0.221417, 0.459174, 2.138477], |
| 2356 |
[ 0.221417, 0.459174, -2.138477], |
| 2357 |
[-0.955157, -0.684629, 1.484633], |
| 2358 |
[ 0.767181, -0.995308, 1.286239], |
| 2359 |
[ 0.767181, -0.995308, -1.286239], |
| 2360 |
[-0.955157, -0.684629, -1.484633]]}, |
| 2361 |
'C3H9C': {
|
| 2362 |
'description': "t-Butyl radical, (CH3)3C, C3v symm.", |
| 2363 |
'name': "(CH_3)_3C (t-butyl radical)", |
| 2364 |
'enthalpy': 12.3, |
| 2365 |
'ZPE': 71.7833, |
| 2366 |
'thermal correction': 4.6662, |
| 2367 |
'symbols': 'CCCCHHHHHHHHH', |
| 2368 |
'magmoms': [1., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.], |
| 2369 |
'positions': [[ 0. , 0. , 0.191929], |
| 2370 |
[ 0. , 1.478187, -0.020866], |
| 2371 |
[ 1.280147, -0.739093, -0.020866], |
| 2372 |
[-1.280147, -0.739093, -0.020866], |
| 2373 |
[ 0. , 1.731496, -1.093792], |
| 2374 |
[-0.887043, 1.945769, 0.417565], |
| 2375 |
[ 0.887043, 1.945769, 0.417565], |
| 2376 |
[ 1.49952 , -0.865748, -1.093792], |
| 2377 |
[ 2.128607, -0.204683, 0.417565], |
| 2378 |
[ 1.241564, -1.741086, 0.417565], |
| 2379 |
[-1.49952 , -0.865748, -1.093792], |
| 2380 |
[-1.241564, -1.741086, 0.417565], |
| 2381 |
[-2.128607, -0.204683, 0.417565]]}, |
| 2382 |
'NO2': {
|
| 2383 |
'description': "NO2 radical, C2v symm, 2-A1.", |
| 2384 |
'name': "NO_2", |
| 2385 |
'enthalpy': 7.9, |
| 2386 |
'ZPE': 5.4631, |
| 2387 |
'thermal correction': 2.4366, |
| 2388 |
'symbols': 'NOO', |
| 2389 |
'magmoms': [ 1., 0., 0.], |
| 2390 |
'positions': [[ 0. , 0. , 0.332273], |
| 2391 |
[ 0. , 1.118122, -0.14537 ], |
| 2392 |
[ 0. , -1.118122, -0.14537 ]]}, |
| 2393 |
} |
| 2394 |
|
| 2395 |
|
| 2396 |
def get_ionization_energy(name, vertical=True): |
| 2397 |
"""Return the experimental ionization energy.
|
| 2398 |
|
| 2399 |
If vertical is True, the vertical ionization energy is returned if
|
| 2400 |
available.
|
| 2401 |
"""
|
| 2402 |
if name not in data: |
| 2403 |
raise KeyError('System %s not in database.' % name) |
| 2404 |
elif 'ionization energy' not in data[name]: |
| 2405 |
raise KeyError('No data on ionization energy for system %s.' % name) |
| 2406 |
else:
|
| 2407 |
if vertical and 'vertical ionization energy' in data[name]: |
| 2408 |
return data[name]['vertical ionization energy'] |
| 2409 |
else:
|
| 2410 |
return data[name]['ionization energy'] |
| 2411 |
|
| 2412 |
|
| 2413 |
def get_atomization_energy(name): |
| 2414 |
"""Determine extrapolated experimental atomization energy.
|
| 2415 |
|
| 2416 |
The atomization energy is extrapolated from experimental heats of
|
| 2417 |
formation at room temperature, using calculated zero-point energies
|
| 2418 |
and thermal corrections.
|
| 2419 |
|
| 2420 |
The atomization energy is returned in kcal/mol = 43.36 meV:
|
| 2421 |
|
| 2422 |
>>> from ase.units import *; print kcal / mol
|
| 2423 |
0.0433641146392
|
| 2424 |
|
| 2425 |
"""
|
| 2426 |
assert name in extra or name in g2 |
| 2427 |
d = data[name] |
| 2428 |
e = d['enthalpy']
|
| 2429 |
z = d['ZPE']
|
| 2430 |
dh = d['thermal correction']
|
| 2431 |
ae = -e + z + dh |
| 2432 |
for a in string2symbols(d['symbols']): |
| 2433 |
h = data[a]['enthalpy']
|
| 2434 |
dh = data[a]['thermal correction']
|
| 2435 |
ae += h - dh |
| 2436 |
return ae
|
| 2437 |
|
| 2438 |
|
| 2439 |
def molecule(name, **kwargs): |
| 2440 |
"""Create molecule."""
|
| 2441 |
if name in atoms: |
| 2442 |
if 'magmoms' not in kwargs: |
| 2443 |
kwargs['magmoms'] = [data[name]['magmom']] |
| 2444 |
return Atoms(name, **kwargs)
|
| 2445 |
if name not in extra and name not in g2: |
| 2446 |
raise NotImplementedError('System %s not in database.' % name) |
| 2447 |
d = data[name] |
| 2448 |
if 'magmoms' not in kwargs: |
| 2449 |
kwargs['magmoms'] = d['magmoms'] |
| 2450 |
return Atoms(d['symbols'], d['positions'], **kwargs) |
| 2451 |
|
| 2452 |
|
| 2453 |
def latex(name): |
| 2454 |
"""Convert name to LaTeX"""
|
| 2455 |
s = '$'
|
| 2456 |
last = False
|
| 2457 |
for i in name: |
| 2458 |
if i.isalpha():
|
| 2459 |
if not last: |
| 2460 |
s = s + r'\rm{'
|
| 2461 |
last = True
|
| 2462 |
elif last:
|
| 2463 |
s = s + '}'
|
| 2464 |
last = False
|
| 2465 |
s = s + i |
| 2466 |
if i.isalpha():
|
| 2467 |
s = s + '}'
|
| 2468 |
s = s.replace(' ', r'\ ') + '$' |
| 2469 |
return s
|
| 2470 |
|
| 2471 |
|
| 2472 |
def rest(name): |
| 2473 |
"""Convert name to reStructuredText."""
|
| 2474 |
s = ''
|
| 2475 |
while name:
|
| 2476 |
c = name[0]
|
| 2477 |
if c == '_': |
| 2478 |
s += r'\ :sub:`%s`\ ' % name[1] |
| 2479 |
name = name[2:]
|
| 2480 |
elif c == '^': |
| 2481 |
s += r'\ :sup:`%s`\ ' % name[1] |
| 2482 |
name = name[2:]
|
| 2483 |
else:
|
| 2484 |
s += c |
| 2485 |
name = name[1:]
|
| 2486 |
return s
|
| 2487 |
|
| 2488 |
|
| 2489 |
if __name__ == '__main__': |
| 2490 |
# Compare experimental values from the Kresse/VASP article with those from
|
| 2491 |
# the Argonne NL homepage
|
| 2492 |
from gpaw.testing.atomization_data import atomization_vasp |
| 2493 |
print 'Name Kresse ANL Diff' |
| 2494 |
err = [] |
| 2495 |
for name in g1: |
| 2496 |
anl = get_atomization_energy(name) |
| 2497 |
kresse = atomization_vasp[name][0]
|
| 2498 |
err.append(kresse - anl) |
| 2499 |
print '%-10s %5.1f %5.1f % 3.1f' % (name, kresse, anl, kresse - anl) |
| 2500 |
|
| 2501 |
import numpy as np |
| 2502 |
mae = np.abs(err).mean() |
| 2503 |
print 'MAE:', mae |