""" The following contains a database of small molecules Data for the G2 database are from Raghavachari, Redfern, and Pople, J. Chem. Phys. Vol. 106, 1063 (1997). See http://www.cse.anl.gov/Catalysis_and_Energy_Conversion/Computational_Thermochemistry.shtml for the original files. All numbers are experimental values, except for coordinates, which are MP2(full)/6-31G(d) optimized geometries Atomic species: ref: Curtiss et al. JCP 106, 1063 (1997). 'Enthalpy' is the experimental enthalpies of formation at 0K 'thermal correction' is the thermal corrections H(298)-H(0) Molecular species: ref: Staroverov et al. JCP 119, 12129 (2003) 'Enthalpy' is the experimental enthalpies of formation at 298K 'ZPE' is the zero-point energies 'thermal correction' is the thermal enthalpy corrections H(298K) - H_exp(0K) ZPE and thermal corrections are estimated from B3LYP geometries and vibrations. Data for extra systems are from CCCBDB: http://srdata.nist.gov/cccbdb/ Experimental ionization potentials are also from CCCBDB. """ from ase.atoms import Atoms, string2symbols atoms = ['H','Li','Be','B','C','N','O','F','Na','Mg','Al','Si','P','S','Cl'] extra = ['Be2','C7NH5','BDA','biphenyl','C60'] 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'] 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'] 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'] data = { 'H': { 'name': 'Hydrogen', 'magmom': 1, 'enthalpy': 51.63, 'thermal correction': 1.01, 'ionization energy': 13.60}, 'Li': { 'name': 'Lithium', 'magmom': 1, 'enthalpy': 37.69, 'thermal correction': 1.10, 'ionization energy': 5.39}, 'Be': { 'name': 'Beryllium', 'magmom': 0, 'enthalpy': 76.48, 'thermal correction': 0.46, 'ionization energy': 9.32}, 'B': { 'name': 'Boron', 'magmom': 1, 'enthalpy': 136.20, 'thermal correction': 0.29, 'ionization energy': 8.30}, 'C': { 'name': 'Carbon', 'magmom': 2, 'enthalpy': 169.98, 'thermal correction': 0.25, 'ionization energy': 11.26}, 'N': { 'name': 'Nitrogen', 'magmom': 3, 'enthalpy': 112.53, 'thermal correction': 1.04, 'ionization energy': 14.53}, 'O': { 'name': 'Oxygen', 'magmom': 2, 'enthalpy': 58.99, 'thermal correction': 1.04, 'ionization energy': 13.62}, 'F': { 'name': 'Fluorine', 'magmom': 1, 'enthalpy': 18.47, 'thermal correction': 1.05, 'ionization energy': 17.42}, 'Na': { 'name': 'Sodium', 'magmom': 1, 'enthalpy': 25.69, 'thermal correction': 1.54, 'ionization energy': 5.14}, 'Mg': { 'name': 'Magnesium', 'magmom': 0, 'enthalpy': 34.87, 'thermal correction': 1.19, 'ionization energy': 7.65}, 'Al': { 'name': 'Aluminium', 'magmom': 1, 'enthalpy': 78.23, 'thermal correction': 1.08, 'ionization energy': 5.99}, 'Si': { 'name': 'Silicon', 'magmom': 2, 'enthalpy': 106.60, 'thermal correction': 0.76, 'ionization energy': 8.15}, 'P': { 'name': 'Phosphorus', 'magmom': 3, 'enthalpy': 75.42, 'thermal correction': 1.28, 'ionization energy': 10.49}, 'S': { 'name': 'Sulfur', 'magmom': 2, 'enthalpy': 65.66, 'thermal correction': 1.05, 'ionization energy': 10.36}, 'Cl': { 'name': 'Chlorine', 'magmom': 1, 'enthalpy': 28.59, 'thermal correction': 1.10, 'ionization energy': 12.97}, 'Be2': { 'description': "Diatomic Beryllium", 'name': "Be_2", 'enthalpy': 155.1, 'ZPE': 1.0000, 'thermal correction': 5.0600, 'symbols': 'BeBe', 'magmoms': None, 'positions': [[ 0. , 0. , 1.0106], [ 0. , 0. , -1.0106]]}, 'C7NH5': { 'description': "Benzonitride", 'name': "C_7NH_5", 'symbols': 'C7NH5', 'magmoms': None, 'positions': [[ -1.593581, -1.142601, 0.], [ -2.235542, 0.095555, 0.], [ -0.204885, -1.210726, 0.], [ 0.549645, -0.025355, 0.], [ 1.976332, -0.085321, 0.], [ -0.099258, 1.220706, 0.], [ -1.488628, 1.273345, 0.], [ 3.136871, -0.128138, 0.], [ -2.177996, -2.060896, 0.], [ -3.323594, 0.141242, 0.], [ 0.301694, -2.173705, 0.], [ 0.488716, 2.136782, 0.], [ -1.987765, 2.240495, 0.]]}, 'BDA': { 'description': "1,4-Benzodiamine", # aka p-Aminoaniline; p-Benzenediamine; p-Diaminobenzene; # p-Phenylenediamine; Paraphenylen-diamine 'name': "BDA", # PBE-gpaw relaxed 'symbols': 'C6H4N2H4', 'magmoms': None, 'positions': [[ 0.004212, 1.406347, 0.061073], [ 1.193490, 0.687096, 0.029481], [ 1.190824, -0.690400, -0.028344], [ 0.000295, -1.406191, -0.059503], [-1.186974, -0.685668, -0.045413], [-1.185376, 0.690203, 0.009452], [ 2.147124, 1.219997, 0.064477], [ 2.141593, -1.227477, -0.054266], [-2.138408, -1.222814, -0.095050], [-2.137740, 1.226930, 0.023036], [-0.006314, 2.776024, 0.186278], [-0.007340, -2.777839, -0.159936], [ 0.844710, -3.256543, 0.110098], [-0.854965, -3.253324, 0.130125], [ 0.845826, 3.267270, -0.055549], [-0.854666, 3.254654, -0.092676]]}, 'biphenyl': { 'description': "Biphenyl", 'name': "biphenyl", # PBE-gpaw relaxed 'ionization energy': 8.16, 'symbols': 'C6H5C6H5', 'magmoms': None, 'positions': [[-0.74081, -0.00000, -0.00003], [-1.46261, -1.20370, -0.00993], [-2.85531, -1.20350, -0.00663], [-3.55761, -0.00000, -0.00003], [-2.85531, 1.20350, 0.00667], [-1.46261, 1.20370, 0.00997], [-0.92071, -2.14850, 0.00967], [-3.38981, -2.15110, -0.00083], [-4.64571, -0.00000, -0.00003], [-3.38981, 2.15110, 0.00077], [-0.92071, 2.14850, -0.00963], [ 3.55849, -0.00000, -0.00003], [ 2.85509, -0.86640, -0.83553], [ 1.46289, -0.87000, -0.83153], [ 0.73969, -0.00000, -0.00003], [ 1.46289, 0.87000, 0.83157], [ 2.85509, 0.86640, 0.83547], [ 4.64659, -0.00000, -0.00003], [ 3.39189, -1.53770, -1.50253], [ 0.91869, -1.53310, -1.50263], [ 0.91869, 1.53310, 1.50267], [ 3.39189, 1.53770, 1.50257]]}, 'C60': { 'description': "Buckminsterfullerene, I*h symm.", 'name': "C_{60}", # The Buckyball has two degrees of freedom, the C-C bond, and the C=C bond. # This is an LDA-gpaw relaxed structure with bond lengths 1.437 and 1.385. # Experimentally, the two bond lengths are 1.45 and 1.40 Angstrom. 'symbols': 'C60', 'magmoms': None, 'positions': [[ 2.2101953, 0.5866631, 2.6669504], [ 3.1076393, 0.1577008, 1.6300286], [ 1.3284430, -0.3158939, 3.2363232], [ 3.0908709, -1.1585005, 1.2014240], [ 3.1879245, -1.4574599, -0.1997005], [ 3.2214623, 1.2230966, 0.6739440], [ 3.3161210, 0.9351586, -0.6765151], [ 3.2984981, -0.4301142, -1.1204138], [-0.4480842, 1.3591484, 3.2081020], [ 0.4672056, 2.2949830, 2.6175264], [-0.0256575, 0.0764219, 3.5086259], [ 1.7727917, 1.9176584, 2.3529691], [ 2.3954623, 2.3095689, 1.1189539], [-0.2610195, 3.0820935, 1.6623117], [ 0.3407726, 3.4592388, 0.4745968], [ 1.6951171, 3.0692446, 0.1976623], [-2.1258394, -0.8458853, 2.6700963], [-2.5620990, 0.4855202, 2.3531715], [-0.8781521, -1.0461985, 3.2367302], [-1.7415096, 1.5679963, 2.6197333], [-1.6262468, 2.6357030, 1.6641811], [-3.2984810, 0.4301871, 1.1204208], [-3.1879469, 1.4573895, 0.1996030], [-2.3360261, 2.5813627, 0.4760912], [-0.5005210, -2.9797771, 1.7940308], [-1.7944338, -2.7729087, 1.2047891], [-0.0514245, -2.1328841, 2.7938830], [-2.5891471, -1.7225828, 1.6329715], [-3.3160705, -0.9350636, 0.6765268], [-1.6951919, -3.0692581, -0.1976564], [-2.3954901, -2.3096853, -1.1189862], [-3.2214182, -1.2231835, -0.6739581], [ 2.1758234, -2.0946263, 1.7922529], [ 1.7118619, -2.9749681, 0.7557198], [ 1.3130656, -1.6829416, 2.7943892], [ 0.3959024, -3.4051395, 0.7557638], [-0.3408219, -3.4591883, -0.4745610], [ 2.3360057, -2.5814499, -0.4761050], [ 1.6263757, -2.6357349, -1.6642309], [ 0.2611352, -3.0821271, -1.6622618], [-2.2100844, -0.5868636, -2.6670300], [-1.7726970, -1.9178969, -2.3530466], [-0.4670723, -2.2950509, -2.6175105], [-1.3283500, 0.3157683, -3.2362375], [-2.1759882, 2.0945383, -1.7923294], [-3.0909663, 1.1583472, -1.2015749], [-3.1076090, -0.1578453, -1.6301627], [-1.3131365, 1.6828292, -2.7943639], [ 0.5003224, 2.9799637, -1.7940203], [-0.3961148, 3.4052817, -0.7557272], [-1.7120629, 2.9749122, -0.7557988], [ 0.0512824, 2.1329478, -2.7937450], [ 2.1258630, 0.8460809, -2.6700534], [ 2.5891853, 1.7227742, -1.6329562], [ 1.7943010, 2.7730684, -1.2048262], [ 0.8781323, 1.0463514, -3.2365313], [ 0.4482452, -1.3591061, -3.2080510], [ 1.7416948, -1.5679557, -2.6197714], [ 2.5621724, -0.4853529, -2.3532026], [ 0.0257904, -0.0763567, -3.5084446]]}, 'LiH': { 'description': "Lithium hydride (LiH), C*v symm.", 'name': "LiH", 'enthalpy': 33.3, 'ZPE': 2.0149, 'thermal correction': 2.0783, 'ionization energy': 7.90, 'symbols': 'LiH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.41], [ 0. , 0. , -1.23]]}, 'BeH': { 'description': "Beryllium hydride (BeH), D*h symm.", 'name': "BeH", 'enthalpy': 81.7, 'ZPE': 2.9073, 'thermal correction': 2.0739, 'ionization energy': 8.21, 'symbols': 'BeH', 'magmoms': [ 1., 0.], 'positions': [[ 0. , 0. , 0.269654], [ 0. , 0. , -1.078616]]}, 'CH': { 'description': "CH radical. Doublet, C*v symm.", 'name': "CH", 'enthalpy': 142.5, 'ZPE': 3.9659, 'thermal correction': 2.0739, 'ionization energy': 10.64, 'symbols': 'CH', 'magmoms': [ 1., 0.], 'positions': [[ 0. , 0. , 0.160074], [ 0. , 0. , -0.960446]]}, 'CH2_s3B1d': { 'description': "Triplet methylene (CH2), C2v symm, 3-B1.", 'name': "CH_2 (^3B_1)", 'enthalpy': 93.7, 'ZPE': 10.6953, 'thermal correction': 2.3877, 'ionization energy': 10.40, 'symbols': 'CHH', 'magmoms': [ 2., 0., 0.], 'positions': [[ 0. , 0. , 0.110381], [ 0. , 0.982622, -0.331142], [ 0. , -0.982622, -0.331142]]}, 'CH2_s1A1d': { 'description': "Singlet methylene (CH2), C2v symm, 1-A1.", 'name': "CH_2 (^1A_1)", 'enthalpy': 102.8, 'ZPE': 10.2422, 'thermal correction': 2.3745, 'symbols': 'CHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.174343], [ 0. , 0.862232, -0.523029], [ 0. , -0.862232, -0.523029]]}, 'CH3': { 'description': "Methyl radical (CH3), D3h symm.", 'name': "CH_3", 'enthalpy': 35.0, 'ZPE': 18.3383, 'thermal correction': 2.5383, 'ionization energy': 9.84, 'symbols': 'CHHH', 'magmoms': [ 1., 0., 0., 0.], 'positions': [[ 0. , 0. , 0. ], [ 0. , 1.07841 , 0. ], [ 0.93393 , -0.539205, 0. ], [-0.93393 , -0.539205, 0. ]]}, 'CH4': { 'description': "Methane (CH4), Td symm.", 'name': "CH_4", 'enthalpy': -17.9, 'ZPE': 27.6744, 'thermal correction': 2.3939, 'ionization energy': 12.64, 'vertical ionization energy': 13.60, 'symbols': 'CHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0. ], [ 0.629118, 0.629118, 0.629118], [-0.629118, -0.629118, 0.629118], [ 0.629118, -0.629118, -0.629118], [-0.629118, 0.629118, -0.629118]]}, 'NH': { 'description': "NH, triplet, C*v symm.", 'name': "NH", 'enthalpy': 85.2, 'ZPE': 4.5739, 'thermal correction': 2.0739, 'ionization energy': 13.10, 'vertical ionization energy': 13.49, 'symbols': 'NH', 'magmoms': [ 2., 0.], 'positions': [[ 0. , 0. , 0.129929], [ 0. , 0. , -0.909501]]}, 'NH2': { 'description': "NH2 radical, C2v symm, 2-B1.", 'name': "NH_2", 'enthalpy': 45.1, 'ZPE': 11.7420, 'thermal correction': 2.3726, 'ionization energy': 10.78, 'vertical ionization energy': 12.00, 'symbols': 'NHH', 'magmoms': [ 1., 0., 0.], 'positions': [[ 0. , 0. , 0.14169 ], [ 0. , 0.806442, -0.495913], [ 0. , -0.806442, -0.495913]]}, 'NH3': { 'description': "Ammonia (NH3), C3v symm.", 'name': "NH_3", 'enthalpy': -11.0, 'ZPE': 21.2462, 'thermal correction': 2.3896, 'ionization energy': 10.07, 'vertical ionization energy': 10.82, 'symbols': 'NHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.116489], [ 0. , 0.939731, -0.271808], [ 0.813831, -0.469865, -0.271808], [-0.813831, -0.469865, -0.271808]]}, 'OH': { 'description': "OH radical, C*v symm.", 'name': "OH", 'enthalpy': 9.4, 'ZPE': 5.2039, 'thermal correction': 2.0739, 'ionization energy': 13.02, 'symbols': 'OH', 'magmoms': [ 0.5, 0.5], 'positions': [[ 0. , 0. , 0.108786], [ 0. , 0. , -0.870284]]}, 'H2O': { 'description': "Water (H2O), C2v symm.", 'name': "H_2O", 'enthalpy': -57.8, 'ZPE': 13.2179, 'thermal correction': 2.3720, 'ionization energy': 12.62, 'symbols': 'OHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.119262], [ 0. , 0.763239, -0.477047], [ 0. , -0.763239, -0.477047]]}, 'HF': { 'description': "Hydrogen fluoride (HF), C*v symm.", 'name': "HF", 'enthalpy': -65.1, 'ZPE': 5.7994, 'thermal correction': 2.0733, 'ionization energy': 16.03, 'vertical ionization energy': 16.12, 'symbols': 'FH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.093389], [ 0. , 0. , -0.840502]]}, 'SiH2_s1A1d': { 'description': "Singlet silylene (SiH2), C2v symm, 1-A1.", 'name': "SiH_2 (^1A_1)", 'enthalpy': 65.2, 'ZPE': 7.1875, 'thermal correction': 2.3927, 'ionization energy': 8.92, 'symbols': 'SiHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.131272], [ 0. , 1.096938, -0.918905], [ 0. , -1.096938, -0.918905]]}, 'SiH2_s3B1d': { 'description': "Triplet silylene (SiH2), C2v symm, 3-B1.", 'name': "SiH_2 (^3B_1)", 'enthalpy': 86.2, 'ZPE': 7.4203, 'thermal correction': 2.4078, 'symbols': 'SiHH', 'magmoms': [ 2., 0., 0.], 'positions': [[ 0. , 0. , 0.094869], [ 0. , 1.271862, -0.664083], [ 0. , -1.271862, -0.664083]]}, 'SiH3': { 'description': "Silyl radical (SiH3), C3v symm.", 'name': "SiH_3", 'enthalpy': 47.9, 'ZPE': 13.0898, 'thermal correction': 2.4912, 'ionization energy': 8.14, 'vertical ionization energy': 8.74, 'symbols': 'SiHHH', 'magmoms': [ 1., 0., 0., 0.], 'positions': [[ 0. , 0. , 0.079299], [ 0. , 1.41328 , -0.370061], [ 1.223937, -0.70664 , -0.370061], [-1.223937, -0.70664 , -0.370061]]}, 'SiH4': { 'description': "Silane (SiH4), Td symm.", 'name': "SiH_4", 'enthalpy': 8.2, 'ZPE': 19.2664, 'thermal correction': 2.5232, 'ionization energy': 11.00, 'vertical ionization energy': 12.30, 'symbols': 'SiHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0. ], [ 0.856135, 0.856135, 0.856135], [-0.856135, -0.856135, 0.856135], [-0.856135, 0.856135, -0.856135], [ 0.856135, -0.856135, -0.856135]]}, 'PH2': { 'description': "PH2 radical, C2v symm.", 'name': "PH_2", 'enthalpy': 33.1, 'ZPE': 8.2725, 'thermal correction': 2.3845, 'ionization energy': 9.82, 'symbols': 'PHH', 'magmoms': [ 1., 0., 0.], 'positions': [[ 0. , 0. , 0.115396], [ 0. , 1.025642, -0.865468], [ 0. , -1.025642, -0.865468]]}, 'PH3': { 'description': "Phosphine (PH3), C3v symm.", 'name': "PH_3", 'enthalpy': 1.3, 'ZPE': 14.7885, 'thermal correction': 2.4203, 'ionization energy': 9.87, 'vertical ionization energy': 10.95, 'symbols': 'PHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.124619], [ 0. , 1.200647, -0.623095], [ 1.039791, -0.600323, -0.623095], [-1.039791, -0.600323, -0.623095]]}, 'SH2': { 'description': "Hydrogen sulfide (H2S), C2v symm.", 'name': "SH_2", 'enthalpy': -4.9, 'ZPE': 9.3129, 'thermal correction': 2.3808, 'ionization energy': 10.46, 'vertical ionization energy': 10.50, 'symbols': 'SHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.102135], [ 0. , 0.974269, -0.817083], [ 0. , -0.974269, -0.817083]]}, 'HCl': { 'description': "Hydrogen chloride (HCl), C*v symm.", 'name': "HCl", 'enthalpy': -22.1, 'ZPE': 4.1673, 'thermal correction': 2.0739, 'ionization energy': 12.74, 'symbols': 'ClH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.07111 ], [ 0. , 0. , -1.208868]]}, 'Li2': { 'description': "Dilithium (Li2), D*h symm.", 'name': "Li_2", 'enthalpy': 51.6, 'ZPE': 0.4838, 'thermal correction': 2.3086, 'ionization energy': 5.11, 'symbols': 'LiLi', 'magmoms': None, 'positions': [[ 0. , 0. , 1.38653], [ 0. , 0. , -1.38653]]}, 'LiF': { 'description': "Lithium Fluoride (LiF), C*v symm.", 'name': "LiF", 'enthalpy': -80.1, 'ZPE': 1.4019, 'thermal correction': 2.0990, 'ionization energy': 11.30, 'symbols': 'LiF', 'magmoms': None, 'positions': [[ 0. , 0. , -1.174965], [ 0. , 0. , 0.391655]]}, 'C2H2': { 'description': "Acetylene (C2H2), D*h symm.", 'name': "C_2H_2", 'enthalpy': 54.2, 'ZPE': 16.6001, 'thermal correction': 2.4228, 'ionization energy': 11.40, 'vertical ionization energy': 11.49, 'symbols': 'CCHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.60808], [ 0. , 0. , -0.60808], [ 0. , 0. , -1.67399], [ 0. , 0. , 1.67399]]}, 'C2H4': { 'description': "Ethylene (H2C=CH2), D2h symm.", 'name': "C_2H_4", 'enthalpy': 12.5, 'ZPE': 31.5267, 'thermal correction': 2.5100, 'ionization energy': 11.40, 'vertical ionization energy': 11.49, 'symbols': 'CCHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.66748 ], [ 0. , 0. , -0.66748 ], [ 0. , 0.922832, 1.237695], [ 0. , -0.922832, 1.237695], [ 0. , 0.922832, -1.237695], [ 0. , -0.922832, -1.237695]]}, 'C2H6': { 'description': "Ethane (H3C-CH3), D3d symm.", 'name': "C_2H_6", 'enthalpy': -20.1, 'ZPE': 46.0950, 'thermal correction': 2.7912, 'symbols': 'CCHHHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.762209], [ 0. , 0. , -0.762209], [ 0. , 1.018957, 1.157229], [-0.882443, -0.509479, 1.157229], [ 0.882443, -0.509479, 1.157229], [ 0. , -1.018957, -1.157229], [-0.882443, 0.509479, -1.157229], [ 0.882443, 0.509479, -1.157229]]}, 'CN': { 'description': "Cyano radical (CN), C*v symm, 2-Sigma+.", 'name': "CN", 'enthalpy': 104.9, 'ZPE': 3.0183, 'thermal correction': 2.0739, 'ionization energy': 13.60, 'symbols': 'CN', 'magmoms': [ 1., 0.], 'positions': [[ 0. , 0. , -0.611046], [ 0. , 0. , 0.523753]]}, 'HCN': { 'description': "Hydrogen cyanide (HCN), C*v symm.", 'name': "HCN", 'enthalpy': 31.5, 'ZPE': 10.2654, 'thermal correction': 2.1768, 'ionization energy': 13.60, 'vertical ionization energy': 13.61, 'symbols': 'CNH', 'magmoms': None, 'positions': [[ 0. , 0. , -0.511747], [ 0. , 0. , 0.664461], [ 0. , 0. , -1.580746]]}, 'CO': { 'description': "Carbon monoxide (CO), C*v symm.", 'name': "CO", 'enthalpy': -26.4, 'ZPE': 3.1062, 'thermal correction': 2.0739, 'ionization energy': 14.01, 'vertical ionization energy': 14.01, 'symbols': 'OC', 'magmoms': None, 'positions': [[ 0. , 0. , 0.493003], [ 0. , 0. , -0.657337]]}, 'HCO': { 'description': "HCO radical, Bent Cs symm.", 'name': "HCO", 'enthalpy': 10.0, 'ZPE': 8.0290, 'thermal correction': 2.3864, 'ionization energy': 8.12, 'vertical ionization energy': 9.31, 'symbols': 'COH', 'magmoms': [ 1., 0., 0.], 'positions': [[ 0.06256 , 0.593926, 0. ], [ 0.06256 , -0.596914, 0. ], [-0.875835, 1.211755, 0. ]]}, 'H2CO': { 'description': "Formaldehyde (H2C=O), C2v symm.", 'name': "H_2CO", 'enthalpy': -26.0, 'ZPE': 16.4502, 'thermal correction': 2.3927, 'ionization energy': 10.88, 'vertical ionization energy': 10.88, 'symbols': 'OCHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.683501], [ 0. , 0. , -0.536614], [ 0. , 0.93439 , -1.124164], [ 0. , -0.93439 , -1.124164]]}, 'CH3OH': { 'description': "Methanol (CH3-OH), Cs symm.", 'name': "H_3COH", 'enthalpy': -48.0, 'ZPE': 31.6635, 'thermal correction': 2.6832, 'ionization energy': 10.84, 'vertical ionization energy': 10.96, 'symbols': 'COHHHH', 'magmoms': None, 'positions': [[-0.047131, 0.664389, 0. ], [-0.047131, -0.758551, 0. ], [-1.092995, 0.969785, 0. ], [ 0.878534, -1.048458, 0. ], [ 0.437145, 1.080376, 0.891772], [ 0.437145, 1.080376, -0.891772]]}, 'N2': { 'description': "N2 molecule, D*h symm.", 'name': "N_2", 'enthalpy': 0.0, 'ZPE': 3.4243, 'thermal correction': 2.0733, 'ionization energy': 15.58, 'vertical ionization energy': 15.58, 'symbols': 'NN', 'magmoms': None, 'positions': [[ 0. , 0. , 0.56499], [ 0. , 0. , -0.56499]]}, 'N2H4': { 'description': "Hydrazine (H2N-NH2), C2 symm.", 'name': "H_2NNH_2", 'enthalpy': 22.8, 'ZPE': 32.9706, 'thermal correction': 2.6531, 'ionization energy': 8.10, 'vertical ionization energy': 8.98, 'symbols': 'NNHHHH', 'magmoms': None, 'positions': [[ 0. , 0.718959, -0.077687], [ 0. , -0.718959, -0.077687], [ 0.211082, 1.092752, 0.847887], [-0.948214, 1.005026, -0.304078], [-0.211082, -1.092752, 0.847887], [ 0.948214, -1.005026, -0.304078]]}, 'NO': { 'description': "NO radical, C*v symm, 2-Pi.", 'name': "NO", 'enthalpy': 21.6, 'ZPE': 2.7974, 'thermal correction': 2.0745, 'ionization energy': 9.26, 'vertical ionization energy': 9.26, 'symbols': 'NO', 'magmoms': [ 0.6, 0.4], 'positions': [[ 0. , 0. , -0.609442], [ 0. , 0. , 0.533261]]}, 'O2': { 'description': "O2 molecule, D*h symm, Triplet.", 'name': "O_2", 'enthalpy': 0.0, 'ZPE': 2.3444, 'thermal correction': 2.0752, 'ionization energy': 12.07, 'vertical ionization energy': 12.30, 'symbols': 'OO', 'magmoms': [ 1., 1.], 'positions': [[ 0. , 0. , 0.622978], [ 0. , 0. , -0.622978]]}, 'H2O2': { 'description': "Hydrogen peroxide (HO-OH), C2 symm.", 'name': "HOOH", 'enthalpy': -32.5, 'ZPE': 16.4081, 'thermal correction': 2.6230, 'ionization energy': 10.58, 'vertical ionization energy': 11.70, 'symbols': 'OOHH', 'magmoms': None, 'positions': [[ 0. , 0.734058, -0.05275 ], [ 0. , -0.734058, -0.05275 ], [ 0.839547, 0.880752, 0.422001], [-0.839547, -0.880752, 0.422001]]}, 'F2': { 'description': "F2 molecule, D*h symm.", 'name': "F_2", 'enthalpy': 0.0, 'ZPE': 1.5179, 'thermal correction': 2.0915, 'ionization energy': 15.70, 'vertical ionization energy': 15.70, 'symbols': 'FF', 'magmoms': None, 'positions': [[ 0. , 0. , 0.710304], [ 0. , 0. , -0.710304]]}, 'CO2': { 'description': "Carbon dioxide (CO2), D*h symm.", 'name': "CO_2", 'enthalpy': -94.1, 'ZPE': 7.3130, 'thermal correction': 2.2321, 'ionization energy': 13.78, 'vertical ionization energy': 13.78, 'symbols': 'COO', 'magmoms': None, 'positions': [[ 0. , 0. , 0. ], [ 0. , 0. , 1.178658], [ 0. , 0. , -1.178658]]}, 'Na2': { 'description': "Disodium (Na2), D*h symm.", 'name': "Na_2", 'enthalpy': 34.0, 'ZPE': 0.2246, 'thermal correction': 2.4699, 'ionization energy': 4.89, 'symbols': 'NaNa', 'magmoms': None, 'positions': [[ 0. , 0. , 1.576262], [ 0. , 0. , -1.576262]]}, 'Si2': { 'description': "Si2 molecule, D*h symm, Triplet (3-Sigma-G-).", 'name': "Si_2", 'enthalpy': 139.9, 'ZPE': 0.7028, 'thermal correction': 2.2182, 'ionization energy': 7.90, 'symbols': 'SiSi', 'magmoms': [ 1., 1.], 'positions': [[ 0. , 0. , 1.130054], [ 0. , 0. , -1.130054]]}, 'P2': { 'description': "P2 molecule, D*h symm.", 'name': "P_2", 'enthalpy': 34.3, 'ZPE': 1.1358, 'thermal correction': 2.1235, 'ionization energy': 10.53, 'vertical ionization energy': 10.62, 'symbols': 'PP', 'magmoms': None, 'positions': [[ 0. , 0. , 0.966144], [ 0. , 0. , -0.966144]]}, 'S2': { 'description': "S2 molecule, D*h symm, triplet.", 'name': "S_2", 'enthalpy': 30.7, 'ZPE': 1.0078, 'thermal correction': 2.1436, 'ionization energy': 9.36, 'vertical ionization energy': 9.55, 'symbols': 'SS', 'magmoms': [ 1., 1.], 'positions': [[ 0. , 0. , 0.960113], [ 0. , 0. , -0.960113]]}, 'Cl2': { 'description': "Cl2 molecule, D*h symm.", 'name': "Cl_2", 'enthalpy': 0.0, 'ZPE': 0.7737, 'thermal correction': 2.1963, 'ionization energy': 11.48, 'vertical ionization energy': 11.49, 'symbols': 'ClCl', 'magmoms': None, 'positions': [[ 0. , 0. , 1.007541], [ 0. , 0. , -1.007541]]}, 'NaCl': { 'description': "Sodium Chloride (NaCl), C*v symm.", 'name': "NaCl", 'enthalpy': -43.6, 'ZPE': 0.5152, 'thermal correction': 2.2935, 'ionization energy': 9.20, 'vertical ionization energy': 9.80, 'symbols': 'NaCl', 'magmoms': None, 'positions': [[ 0. , 0. , -1.45166], [ 0. , 0. , 0.93931]]}, 'SiO': { 'description': "Silicon monoxide (SiO), C*v symm.", 'name': "SiO", 'enthalpy': -24.6, 'ZPE': 1.7859, 'thermal correction': 2.0821, 'ionization energy': 11.49, 'symbols': 'SiO', 'magmoms': None, 'positions': [[ 0. , 0. , 0.560846], [ 0. , 0. , -0.98148 ]]}, 'CS': { 'description': "Carbon monosulfide (CS), C*v symm.", 'name': "SC", 'enthalpy': 66.9, 'ZPE': 1.8242, 'thermal correction': 2.0814, 'ionization energy': 11.33, 'symbols': 'CS', 'magmoms': None, 'positions': [[ 0. , 0. , -1.123382], [ 0. , 0. , 0.421268]]}, 'SO': { 'description': "Sulfur monoxide (SO), C*v symm, triplet.", 'name': "SO", 'enthalpy': 1.2, 'ZPE': 1.6158, 'thermal correction': 2.0877, 'ionization energy': 11.29, 'symbols': 'OS', 'magmoms': [ 1., 1.], 'positions': [[ 0. , 0. , -1.015992], [ 0. , 0. , 0.507996]]}, 'ClO': { 'description': "ClO radical, C*v symm, 2-PI.", 'name': "ClO", 'enthalpy': 24.2, 'ZPE': 1.1923, 'thermal correction': 2.1172, 'ionization energy': 10.89, 'vertical ionization energy': 11.01, 'symbols': 'ClO', 'magmoms': [ 1., 0.], 'positions': [[ 0. , 0. , 0.514172], [ 0. , 0. , -1.092615]]}, 'ClF': { 'description': "ClF molecule, C*v symm, 1-SG.", 'name': "FCl", 'enthalpy': -13.2, 'ZPE': 1.1113, 'thermal correction': 2.1273, 'ionization energy': 12.66, 'vertical ionization energy': 12.77, 'symbols': 'FCl', 'magmoms': None, 'positions': [[ 0. , 0. , -1.084794], [ 0. , 0. , 0.574302]]}, 'Si2H6': { 'description': "Disilane (H3Si-SiH3), D3d symm.", 'name': "Si_2H_6", 'enthalpy': 19.1, 'ZPE': 30.2265, 'thermal correction': 3.7927, 'ionization energy': 9.74, 'vertical ionization energy': 10.53, 'symbols': 'SiSiHHHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 1.167683], [ 0. , 0. , -1.167683], [ 0. , 1.393286, 1.68602 ], [-1.206621, -0.696643, 1.68602 ], [ 1.206621, -0.696643, 1.68602 ], [ 0. , -1.393286, -1.68602 ], [-1.206621, 0.696643, -1.68602 ], [ 1.206621, 0.696643, -1.68602 ]]}, 'CH3Cl': { 'description': "Methyl chloride (CH3Cl), C3v symm.", 'name': "CH_3Cl", 'enthalpy': -19.6, 'ZPE': 23.3013, 'thermal correction': 2.4956, 'symbols': 'CClHHH', 'ionization energy': 11.26, 'vertical ionization energy': 11.29, 'magmoms': None, 'positions': [[ 0. , 0. , -1.121389], [ 0. , 0. , 0.655951], [ 0. , 1.029318, -1.47428 ], [ 0.891415, -0.514659, -1.47428 ], [-0.891415, -0.514659, -1.47428 ]]}, 'CH3SH': { 'description': "Methanethiol (H3C-SH), Staggered, Cs symm.", 'name': "H_3CSH", 'enthalpy': -5.5, 'ZPE': 28.3973, 'thermal correction': 2.8690, 'ionization energy': 9.44, 'vertical ionization energy': 9.44, 'symbols': 'CSHHHH', 'magmoms': None, 'positions': [[-0.047953, 1.149519, 0. ], [-0.047953, -0.664856, 0. ], [ 1.283076, -0.823249, 0. ], [-1.092601, 1.461428, 0. ], [ 0.432249, 1.551207, 0.892259], [ 0.432249, 1.551207, -0.892259]]}, 'HOCl': { 'description': "HOCl molecule, Cs symm.", 'name': "HOCl", 'enthalpy': -17.8, 'ZPE': 8.1539, 'thermal correction': 2.4416, 'ionization energy': 11.12, 'symbols': 'OHCl', 'magmoms': None, 'positions': [[ 0.036702, 1.113517, 0. ], [-0.917548, 1.328879, 0. ], [ 0.036702, -0.602177, 0. ]]}, 'SO2': { 'description': "Sulfur dioxide (SO2), C2v symm.", 'name': "SO_2", 'enthalpy': -71.0, 'ZPE': 4.3242, 'thermal correction': 2.5245, 'ionization energy': 12.35, 'vertical ionization energy': 12.50, 'symbols': 'SOO', 'magmoms': None, 'positions': [[ 0. , 0. , 0.370268], [ 0. , 1.277617, -0.370268], [ 0. , -1.277617, -0.370268]]}, 'BF3': { 'description': "BF3, Planar D3h symm.", 'name': "BF_3", 'enthalpy': -271.4, 'ZPE': 7.8257, 'thermal correction': 2.7893, 'symbols': 'BFFF', 'magmoms': None, 'positions': [[ 0. , 0. , 0. ], [ 0. , 1.32176 , 0. ], [ 1.144678, -0.66088 , 0. ], [-1.144678, -0.66088 , 0. ]]}, 'BCl3': { 'description': "BCl3, Planar D3h symm.", 'name': "BCl_3", 'enthalpy': -96.3, 'ZPE': 4.6536, 'thermal correction': 3.3729, 'symbols': 'BClClCl', 'magmoms': None, 'positions': [[ 0. , 0. , 0. ], [ 0. , 1.735352, 0. ], [ 1.502859, -0.867676, 0. ], [-1.502859, -0.867676, 0. ]]}, 'AlF3': { 'description': "AlF3, Planar D3h symm.", 'name': "AlF_3", 'enthalpy': -289.0, 'ZPE': 4.8645, 'thermal correction': 3.3986, 'symbols': 'AlFFF', 'magmoms': None, 'positions': [[ 0. , 0. , 0. ], [ 0. , 1.64472 , 0. ], [ 1.424369, -0.82236 , 0. ], [-1.424369, -0.82236 , 0. ]]}, 'AlCl3': { 'description': "AlCl3, Planar D3h symm.", 'name': "AlCl_3", 'enthalpy': -139.7, 'ZPE': 2.9687, 'thermal correction': 3.9464, 'symbols': 'AlClClCl', 'magmoms': None, 'positions': [[ 0. , 0. , 0. ], [ 0. , 2.069041, 0. ], [ 1.791842, -1.03452 , 0. ], [-1.791842, -1.03452 , 0. ]]}, 'CF4': { 'description': "CF4, Td symm.", 'name': "CF_4", 'enthalpy': -223.0, 'ZPE': 10.5999, 'thermal correction': 3.0717, 'symbols': 'CFFFF', 'magmoms': None, 'positions': [[ 0. , 0. , 0. ], [ 0.767436, 0.767436, 0.767436], [-0.767436, -0.767436, 0.767436], [-0.767436, 0.767436, -0.767436], [ 0.767436, -0.767436, -0.767436]]}, 'CCl4': { 'description': "CCl4, Td symm.", 'name': "CCl_4", 'enthalpy': -22.9, 'ZPE': 5.7455, 'thermal correction': 4.1754, 'symbols': 'CClClClCl', 'magmoms': None, 'positions': [[ 0. , 0. , 0. ], [ 1.02134, 1.02134, 1.02134], [-1.02134, -1.02134, 1.02134], [-1.02134, 1.02134, -1.02134], [ 1.02134, -1.02134, -1.02134]]}, 'OCS': { 'description': "O=C=S, Linear, C*v symm.", 'name': "COS", 'enthalpy': -33.1, 'ZPE': 5.7706, 'thermal correction': 2.3663, 'symbols': 'OCS', 'magmoms': None, 'positions': [[ 0. , 0. , -1.699243], [ 0. , 0. , -0.520492], [ 0. , 0. , 1.044806]]}, 'CS2': { 'description': "CS2, Linear, D*h symm.", 'name': "CS_2", 'enthalpy': 28.0, 'ZPE': 4.3380, 'thermal correction': 2.5326, 'symbols': 'SCS', 'magmoms': None, 'positions': [[ 0. , 0. , 1.561117], [ 0. , 0. , 0. ], [ 0. , 0. , -1.561117]]}, 'COF2': { 'description': "COF2, C2v symm.", 'name': "COF_2", 'enthalpy': -149.1, 'ZPE': 8.8215, 'thermal correction': 2.6619, 'symbols': 'OCFF', 'magmoms': None, 'positions': [[ 0. , 0. , 1.330715], [ 0. , 0. , 0.144358], [ 0. , 1.06949 , -0.639548], [ 0. , -1.06949 , -0.639548]]}, 'SiF4': { 'description': "SiF4, Td symm.", 'name': "SiF_4", 'enthalpy': -386.0, 'ZPE': 7.8771, 'thermal correction': 3.7054, 'symbols': 'SiFFFF', 'magmoms': None, 'positions': [[ 0. , 0. , 0. ], [ 0.912806, 0.912806, 0.912806], [-0.912806, -0.912806, 0.912806], [-0.912806, 0.912806, -0.912806], [ 0.912806, -0.912806, -0.912806]]}, 'SiCl4': { 'description': "SiCl4, Td symm.", 'name': "SiCl_4", 'enthalpy': -158.4, 'ZPE': 4.4396, 'thermal correction': 4.7182, 'symbols': 'SiClClClCl', 'magmoms': None, 'positions': [[ 0. , 0. , 0. ], [ 1.169349, 1.169349, 1.169349], [-1.169349, -1.169349, 1.169349], [ 1.169349, -1.169349, -1.169349], [-1.169349, 1.169349, -1.169349]]}, 'N2O': { 'description': "N2O, Cs symm.", 'name': "N_2O", 'enthalpy': 19.6, 'ZPE': 6.9748, 'thermal correction': 2.2710, 'symbols': 'NNO', 'magmoms': None, 'positions': [[ 0. , 0. , -1.231969], [ 0. , 0. , -0.060851], [ 0. , 0. , 1.131218]]}, 'ClNO': { 'description': "ClNO, Cs symm.", 'name': "ClNO", 'enthalpy': 12.4, 'ZPE': 4.0619, 'thermal correction': 2.7039, 'symbols': 'ClNO', 'magmoms': None, 'positions': [[-0.537724, -0.961291, 0. ], [ 0. , 0.997037, 0. ], [ 1.142664, 1.170335, 0. ]]}, 'NF3': { 'description': "NF3, C3v symm.", 'name': "NF_3", 'enthalpy': -31.6, 'ZPE': 6.4477, 'thermal correction': 2.8301, 'symbols': 'NFFF', 'magmoms': None, 'positions': [[ 0. , 0. , 0.489672], [ 0. , 1.238218, -0.126952], [ 1.072328, -0.619109, -0.126952], [-1.072328, -0.619109, -0.126952]]}, 'PF3': { 'description': "PF3, C3v symm.", 'name': "PF_3", 'enthalpy': -229.1, 'ZPE': 5.2981, 'thermal correction': 3.1288, 'symbols': 'PFFF', 'magmoms': None, 'positions': [[ 0. , 0. , 0.506767], [ 0. , 1.383861, -0.281537], [ 1.198459, -0.691931, -0.281537], [-1.198459, -0.691931, -0.281537]]}, 'O3': { 'description': "O3 (Ozone), C2v symm.", 'name': "O_3", 'enthalpy': 34.1, 'ZPE': 4.6178, 'thermal correction': 2.4479, 'symbols': 'OOO', 'magmoms': None, 'positions': [[ 0. , 1.10381 , -0.228542], [ 0. , 0. , 0.457084], [ 0. , -1.10381 , -0.228542]]}, 'F2O': { 'description': "F2O, C2v symm.", 'name': "F_2O", 'enthalpy': 5.9, 'ZPE': 3.4362, 'thermal correction': 2.5747, 'symbols': 'FOF', 'magmoms': None, 'positions': [[ 0. , 1.110576, -0.273729], [ 0. , 0. , 0.61589 ], [ 0. , -1.110576, -0.273729]]}, 'ClF3': { 'description': "ClF3, C2v symm.", 'name': "ClF_3", 'enthalpy': -38.0, 'ZPE': 4.2922, 'thermal correction': 3.3289, 'symbols': 'ClFFF', 'magmoms': None, 'positions': [[ 0. , 0. , 0.376796], [ 0. , 0. , -1.258346], [ 0. , 1.714544, 0.27331 ], [ 0. , -1.714544, 0.27331 ]]}, 'C2F4': { 'description': "C2F4 (F2C=CF2), D2H symm.", 'name': "C_2F_4", 'enthalpy': -157.4, 'ZPE': 13.4118, 'thermal correction': 3.9037, 'symbols': 'CCFFFF', 'magmoms': None, 'positions': [[ 0. , 0. , 0.66323 ], [ 0. , 0. , -0.66323 ], [ 0. , 1.112665, 1.385652], [ 0. , -1.112665, 1.385652], [ 0. , 1.112665, -1.385652], [ 0. , -1.112665, -1.385652]]}, 'C2Cl4': { 'description': "C2Cl4 (Cl2C=CCl2), D2h symm.", 'name': "C_2Cl_4", 'enthalpy': -3.0, 'ZPE': 9.4628, 'thermal correction': 4.7132, 'symbols': 'CCClClClCl', 'magmoms': None, 'positions': [[ 0. , 0. , 0.675402], [ 0. , 0. , -0.675402], [ 0. , 1.448939, 1.589701], [ 0. , -1.448939, 1.589701], [ 0. , -1.448939, -1.589701], [ 0. , 1.448939, -1.589701]]}, 'CF3CN': { 'description': "CF3CN, C3v symm.", 'name': "CF_3CN", 'enthalpy': -118.4, 'ZPE': 14.1020, 'thermal correction': 3.7996, 'symbols': 'CCFFFN', 'magmoms': None, 'positions': [[ 0. , 0. , -0.32635 ], [ 0. , 0. , 1.15083 ], [ 0. , 1.257579, -0.787225], [ 1.089096, -0.62879 , -0.787225], [-1.089096, -0.62879 , -0.787225], [ 0. , 0. , 2.329741]]}, 'C3H4_C3v': { 'description': "Propyne (C3H4), C3v symm.", 'name': "CH_3CCH (propyne)", 'enthalpy': 44.2, 'ZPE': 34.2614, 'thermal correction': 3.1193, 'symbols': 'CCCHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.214947], [ 0. , 0. , 1.43313 ], [ 0. , 0. , -1.246476], [ 0. , 0. , 2.498887], [ 0. , 1.021145, -1.636167], [ 0.884337, -0.510572, -1.636167], [-0.884337, -0.510572, -1.636167]]}, 'C3H4_D2d': { 'description': "Allene (C3H4), D2d symm.", 'name': "CH_2=C=CH_2 (allene)", 'enthalpy': 45.5, 'ZPE': 34.1189, 'thermal correction': 2.9744, 'symbols': 'CCCHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0. ], [ 0. , 0. , 1.31119 ], [ 0. , 0. , -1.31119 ], [ 0. , 0.926778, 1.876642], [ 0. , -0.926778, 1.876642], [ 0.926778, 0. , -1.876642], [-0.926778, 0. , -1.876642]]}, 'C3H4_C2v': { 'description': "Cyclopropene (C3H4), C2v symm.", 'name': "C_3H_4 (cyclopropene)", 'enthalpy': 66.2, 'ZPE': 34.7603, 'thermal correction': 2.6763, 'symbols': 'CCCHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.858299], [ 0. , -0.650545, -0.498802], [ 0. , 0.650545, -0.498802], [ 0.912438, 0. , 1.456387], [-0.912438, 0. , 1.456387], [ 0. , -1.584098, -1.038469], [ 0. , 1.584098, -1.038469]]}, 'C3H6_Cs': { 'description': "Propene (C3H6), Cs symm.", 'name': "CH_3CH=CH_2 (propylene)", 'enthalpy': 4.8, 'ZPE': 49.1836, 'thermal correction': 3.1727, 'symbols': 'CCHHHCHHH', 'magmoms': None, 'positions': [[ 1.29129 , 0.133682, 0. ], [ 0. , 0.479159, 0. ], [ 1.60116 , -0.90742 , 0. ], [ 2.0808 , 0.877337, 0. ], [-0.263221, 1.536098, 0. ], [-1.139757, -0.492341, 0. ], [-0.776859, -1.523291, 0. ], [-1.77554 , -0.352861, 0.88042 ], [-1.77554 , -0.352861, -0.88042 ]]}, 'C3H6_D3h': { 'description': "Cyclopropane (C3H6), D3h symm.", 'name': "C_3H_6 (cyclopropane)", 'enthalpy': 12.7, 'ZPE': 50.2121, 'thermal correction': 2.7272, 'symbols': 'CCCHHHHHH', 'magmoms': None, 'positions': [[ 0. , 0.866998, 0. ], [ 0.750842, -0.433499, 0. ], [-0.750842, -0.433499, 0. ], [ 0. , 1.455762, 0.910526], [ 0. , 1.455762, -0.910526], [ 1.260727, -0.727881, -0.910526], [ 1.260727, -0.727881, 0.910526], [-1.260727, -0.727881, 0.910526], [-1.260727, -0.727881, -0.910526]]}, 'C3H8': { 'description': "Propane (C3H8), C2v symm.", 'name': "C_3H_8 (propane)", 'enthalpy': -25.0, 'ZPE': 63.8008, 'thermal correction': 3.4632, 'symbols': 'CCCHHHHHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.587716], [ 0. , 1.266857, -0.260186], [ 0. , -1.266857, -0.260186], [-0.876898, 0. , 1.244713], [ 0.876898, 0. , 1.244713], [ 0. , 2.16615 , 0.362066], [ 0. , -2.16615 , 0.362066], [ 0.883619, 1.304234, -0.904405], [-0.883619, 1.304234, -0.904405], [-0.883619, -1.304234, -0.904405], [ 0.883619, -1.304234, -0.904405]]}, 'butadiene': { 'description': "Trans-1,3-butadiene (C4H6), C2h symm.", 'name': "CH_2CHCHCH_2 (butadiene)", 'enthalpy': 26.3, 'ZPE': 52.6273, 'thermal correction': 3.5341, 'symbols': 'CCCCHHHHHH', 'magmoms': None, 'positions': [[ 0.605711, 1.74655 , 0. ], [ 0.605711, 0.404083, 0. ], [-0.605711, -0.404083, 0. ], [-0.605711, -1.74655 , 0. ], [ 1.527617, 2.317443, 0. ], [-0.321132, 2.313116, 0. ], [ 1.553503, -0.13364 , 0. ], [-1.553503, 0.13364 , 0. ], [ 0.321132, -2.313116, 0. ], [-1.527617, -2.317443, 0. ]]}, '2-butyne': { 'description': "Dimethylacetylene (2-butyne, C4H6), D3h symm (eclipsed).", 'name': "C_4H_6 (2-butyne)", 'enthalpy': 34.8, 'ZPE': 51.8731, 'thermal correction': 4.2344, 'symbols': 'CCCCHHHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 2.071955], [ 0. , 0. , 0.60997 ], [ 0. , 0. , -0.60997 ], [ 0. , 0. , -2.071955], [ 0. , 1.020696, 2.464562], [-0.883949, -0.510348, 2.464562], [ 0.883949, -0.510348, 2.464562], [ 0. , 1.020696, -2.464562], [ 0.883949, -0.510348, -2.464562], [-0.883949, -0.510348, -2.464562]]}, 'methylenecyclopropane': { 'description': "Methylenecyclopropane (C4H6), C2v symm.", 'name': "C_4H_6 (methylene cyclopropane)", 'enthalpy': 47.9, 'ZPE': 52.6230, 'thermal correction': 3.2881, 'symbols': 'CCCCHHHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.315026], [ 0. , -0.76792 , -0.932032], [ 0. , 0.76792 , -0.932032], [ 0. , 0. , 1.640027], [-0.912794, -1.271789, -1.239303], [ 0.912794, -1.271789, -1.239303], [ 0.912794, 1.271789, -1.239303], [-0.912794, 1.271789, -1.239303], [ 0. , -0.926908, 2.20564 ], [ 0. , 0.926908, 2.20564 ]]}, 'bicyclobutane': { 'description': "Bicyclo[1.1.0]butane (C4H6), C2v symm.", 'name': "C_4H_6 (bicyclobutane)", 'enthalpy': 51.9, 'ZPE': 53.3527, 'thermal correction': 2.9637, 'symbols': 'CCCCHHHHHH', 'magmoms': None, 'positions': [[ 0. , 1.131343, 0.310424], [ 0. , -1.131343, 0.310424], [ 0.747952, 0. , -0.311812], [-0.747952, 0. , -0.311812], [ 0. , 1.237033, 1.397617], [ 0. , 2.077375, -0.227668], [ 0. , -1.237033, 1.397617], [ 0. , -2.077375, -0.227668], [ 1.41441 , 0. , -1.161626], [-1.41441 , 0. , -1.161626]]}, 'cyclobutene': { 'description': "Cyclobutene (C4H6), C2v symm.", 'name': "C_4H_6 (cyclobutene)", 'enthalpy': 37.4, 'ZPE': 53.4105, 'thermal correction': 3.0108, 'symbols': 'CCCCHHHHHH', 'magmoms': None, 'positions': [[ 0. , -0.672762, 0.811217], [ 0. , 0.672762, 0.811217], [ 0. , -0.78198 , -0.696648], [ 0. , 0.78198 , -0.696648], [ 0. , -1.422393, 1.597763], [ 0. , 1.422393, 1.597763], [-0.88931 , -1.239242, -1.142591], [ 0.88931 , -1.239242, -1.142591], [ 0.88931 , 1.239242, -1.142591], [-0.88931 , 1.239242, -1.142591]]}, 'cyclobutane': { 'description': "Cyclobutane (C4H8), D2d symm.", 'name': "C_4H_8 (cyclobutane)", 'enthalpy': 6.8, 'ZPE': 68.3314, 'thermal correction': 3.2310, 'symbols': 'CCCCHHHHHHHH', 'magmoms': None, 'positions': [[ 0. , 1.071142, 0.147626], [ 0. , -1.071142, 0.147626], [-1.071142, 0. , -0.147626], [ 1.071142, 0. , -0.147626], [ 0. , 1.986858, -0.450077], [ 0. , 1.342921, 1.20752 ], [ 0. , -1.986858, -0.450077], [ 0. , -1.342921, 1.20752 ], [-1.986858, 0. , 0.450077], [-1.342921, 0. , -1.20752 ], [ 1.986858, 0. , 0.450077], [ 1.342921, 0. , -1.20752 ]]}, 'isobutene': { 'description': "Isobutene (C4H8), Single bonds trans, C2v symm.", 'name': "C_4H_8 (isobutene)", 'enthalpy': -4.0, 'ZPE': 66.5693, 'thermal correction': 3.9495, 'symbols': 'CCHHCHHHCHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 1.458807], [ 0. , 0. , 0.119588], [ 0. , 0.924302, 2.028409], [ 0. , -0.924302, 2.028409], [ 0. , 1.272683, -0.678803], [ 0. , 2.153042, -0.031588], [ 0.880211, 1.323542, -1.329592], [-0.880211, 1.323542, -1.329592], [ 0. , -1.272683, -0.678803], [ 0. , -2.153042, -0.031588], [-0.880211, -1.323542, -1.329592], [ 0.880211, -1.323542, -1.329592]]}, 'trans-butane': { 'description': "Trans-butane (C4H10), C2h symm.", 'name': "C_4H_{10} (trans butane)", 'enthalpy': -30.0, 'ZPE': 81.3980, 'thermal correction': 4.2633, 'symbols': 'CCCCHHHHHHHHHH', 'magmoms': None, 'positions': [[ 0.702581, 1.820873, 0. ], [ 0.702581, 0.296325, 0. ], [-0.702581, -0.296325, 0. ], [-0.702581, -1.820873, 0. ], [ 1.719809, 2.22234 , 0. ], [-1.719809, -2.22234 , 0. ], [ 0.188154, 2.210362, 0.883614], [ 0.188154, 2.210362, -0.883614], [-0.188154, -2.210362, 0.883614], [-0.188154, -2.210362, -0.883614], [ 1.247707, -0.07266 , -0.877569], [ 1.247707, -0.07266 , 0.877569], [-1.247707, 0.07266 , -0.877569], [-1.247707, 0.07266 , 0.877569]]}, 'isobutane': { 'description': "Isobutane (C4H10), C3v symm.", 'name': "C_4H_{10} (isobutane)", 'enthalpy': -32.1, 'ZPE': 81.1050, 'thermal correction': 4.2282, 'symbols': 'CHCHHHCHHHCHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.376949], [ 0. , 0. , 1.475269], [ 0. , 1.45029 , -0.096234], [ 0. , 1.493997, -1.190847], [-0.885482, 1.984695, 0.261297], [ 0.885482, 1.984695, 0.261297], [ 1.255988, -0.725145, -0.096234], [ 1.293839, -0.746998, -1.190847], [ 2.161537, -0.225498, 0.261297], [ 1.276055, -1.759198, 0.261297], [-1.255988, -0.725145, -0.096234], [-1.293839, -0.746998, -1.190847], [-1.276055, -1.759198, 0.261297], [-2.161537, -0.225498, 0.261297]]}, 'C5H8': { 'description': "Spiropentane (C5H8), D2d symm.", 'name': "C_5H_8 (spiropentane)", 'enthalpy': 44.3, 'ZPE': 70.9964, 'thermal correction': 3.7149, 'symbols': 'CCCCCHHHHHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0. ], [ 0. , 0.762014, 1.265752], [ 0. , -0.762014, 1.265752], [ 0.762014, 0. , -1.265752], [-0.762014, 0. , -1.265752], [-0.914023, 1.265075, 1.56809 ], [ 0.914023, 1.265075, 1.56809 ], [-0.914023, -1.265075, 1.56809 ], [ 0.914023, -1.265075, 1.56809 ], [ 1.265075, -0.914023, -1.56809 ], [ 1.265075, 0.914023, -1.56809 ], [-1.265075, -0.914023, -1.56809 ], [-1.265075, 0.914023, -1.56809 ]]}, 'C6H6': { 'description': "Benzene (C6H6), D6h symm.", 'name': "C_6H_6 (benzene)", 'enthalpy': 19.7, 'ZPE': 61.9252, 'thermal correction': 3.3886, 'ionization energy': 9.24, 'vertical ionization energy': 9.25, 'symbols': 'CCCCCCHHHHHH', 'magmoms': None, 'positions': [[ 0. , 1.395248, 0. ], [ 1.20832 , 0.697624, 0. ], [ 1.20832 , -0.697624, 0. ], [ 0. , -1.395248, 0. ], [-1.20832 , -0.697624, 0. ], [-1.20832 , 0.697624, 0. ], [ 0. , 2.48236 , 0. ], [ 2.149787, 1.24118 , 0. ], [ 2.149787, -1.24118 , 0. ], [ 0. , -2.48236 , 0. ], [-2.149787, -1.24118 , 0. ], [-2.149787, 1.24118 , 0. ]]}, 'H2CF2': { 'description': "Difluoromethane (H2CF2), C2v symm.", 'name': "CH_2F_2", 'enthalpy': -107.7, 'ZPE': 20.2767, 'thermal correction': 2.5552, 'symbols': 'CFFHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.502903], [ 0. , 1.109716, -0.290601], [ 0. , -1.109716, -0.290601], [-0.908369, 0. , 1.106699], [ 0.908369, 0. , 1.106699]]}, 'HCF3': { 'description': "Trifluoromethane (HCF3), C3v symm.", 'name': "CHF_3", 'enthalpy': -166.6, 'ZPE': 15.7072, 'thermal correction': 2.7717, 'symbols': 'CHFFF', 'magmoms': None, 'positions': [[ 0. , 0. , 0.341023], [ 0. , 0. , 1.429485], [ 0. , 1.2582 , -0.128727], [ 1.089633, -0.6291 , -0.128727], [-1.089633, -0.6291 , -0.128727]]}, 'H2CCl2': { 'description': "Dichloromethane (H2CCl2), C2v symm.", 'name': "CH_2Cl_2", 'enthalpy': -22.8, 'ZPE': 18.0930, 'thermal correction': 2.8527, 'symbols': 'CClClHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.759945], [ 0. , 1.4742 , -0.215115], [ 0. , -1.4742 , -0.215115], [-0.894585, 0. , 1.377127], [ 0.894585, 0. , 1.377127]]}, 'HCCl3': { 'description': "Chloroform (HCCl3), C3v symm.", 'name': "CHCl_3", 'enthalpy': -24.7, 'ZPE': 12.1975, 'thermal correction': 3.4262, 'symbols': 'CHClClCl', 'magmoms': None, 'positions': [[ 0. , 0. , 0.451679], [ 0. , 0. , 1.537586], [ 0. , 1.681723, -0.083287], [ 1.456415, -0.840862, -0.083287], [-1.456415, -0.840862, -0.083287]]}, 'H3CNH2': { 'description': "Methylamine (H3C-NH2), Cs symm.", 'name': "CH_3NH_2 (methylamine)", 'enthalpy': -5.5, 'ZPE': 39.5595, 'thermal correction': 2.7428, 'symbols': 'CNHHHHH', 'magmoms': None, 'positions': [[ 0.051736, 0.704422, 0. ], [ 0.051736, -0.759616, 0. ], [-0.941735, 1.176192, 0. ], [-0.458181, -1.099433, 0.81237 ], [-0.458181, -1.099433, -0.81237 ], [ 0.592763, 1.056727, 0.88067 ], [ 0.592763, 1.056727, -0.88067 ]]}, 'CH3CN': { 'description': "Acetonitrile (CH3-CN), C3v symm.", 'name': "CH_3CN (methyl cyanide)", 'enthalpy': 18.0, 'ZPE': 28.0001, 'thermal correction': 2.8552, 'symbols': 'CCNHHH', 'magmoms': None, 'positions': [[ 0. , 0. , -1.18693 ], [ 0. , 0. , 0.273874], [ 0. , 0. , 1.452206], [ 0. , 1.024986, -1.56237 ], [ 0.887664, -0.512493, -1.56237 ], [-0.887664, -0.512493, -1.56237 ]]}, 'CH3NO2': { 'description': "Nitromethane (CH3-NO2), Cs symm.", 'name': "CH_3NO_2 (nitromethane)", 'enthalpy': -17.8, 'ZPE': 30.7568, 'thermal correction': 2.7887, 'symbols': 'CNHHHOO', 'magmoms': None, 'positions': [[-0.114282, -1.314565, 0. ], [ 0. , 0.16648 , 0. ], [ 0.899565, -1.715256, 0. ], [-0.640921, -1.607212, 0.904956], [-0.640921, -1.607212, -0.904956], [ 0.066748, 0.728232, -1.103775], [ 0.066748, 0.728232, 1.103775]]}, 'CH3ONO': { 'description': "Methylnitrite (CH3-O-N=O), NOCH trans, ONOC cis, Cs symm.", 'name': "CH_3ONO (methyl nitrite)", 'enthalpy': -15.9, 'ZPE': 29.9523, 'thermal correction': 3.3641, 'symbols': 'COHHHNO', 'magmoms': None, 'positions': [[-1.316208, 0.309247, 0. ], [ 0. , 0.896852, 0. ], [-1.985538, 1.166013, 0. ], [-1.464336, -0.304637, 0.890672], [-1.464336, -0.304637, -0.890672], [ 1.045334, -0.022815, 0. ], [ 0.686764, -1.178416, 0. ]]}, 'CH3SiH3': { 'description': "Methylsilane (CH3-SiH3), C3v symm.", 'name': "CH_3SiH_3 (methyl silane)", 'enthalpy': -7.0, 'ZPE': 37.6606, 'thermal correction': 3.2486, 'symbols': 'CSiHHHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , -1.244466], [ 0. , 0. , 0.635703], [ 0. , -1.019762, -1.636363], [-0.88314 , 0.509881, -1.636363], [ 0.88314 , 0.509881, -1.636363], [ 0. , 1.391234, 1.158682], [-1.204844, -0.695617, 1.158682], [ 1.204844, -0.695617, 1.158682]]}, 'HCOOH': { 'description': "Formic Acid (HCOOH), HOCO cis, Cs symm.", 'name': "HCOOH (formic acid)", 'enthalpy': -90.5, 'ZPE': 20.9525, 'thermal correction': 2.5853, 'symbols': 'OCOHH', 'magmoms': None, 'positions': [[-1.040945, -0.436432, 0. ], [ 0. , 0.423949, 0. ], [ 1.169372, 0.103741, 0. ], [-0.64957 , -1.335134, 0. ], [-0.377847, 1.452967, 0. ]]}, 'HCOOCH3': { 'description': "Methyl formate (HCOOCH3), Cs symm.", 'name': "HCOOCH_3 (methyl formate)", 'enthalpy': -85.0, 'ZPE': 38.3026, 'thermal correction': 3.4726, 'symbols': 'COOHCHHH', 'magmoms': None, 'positions': [[-0.931209, -0.083866, 0. ], [-0.711019, -1.278209, 0. ], [ 0. , 0.886841, 0. ], [-1.92836 , 0.374598, 0. ], [ 1.356899, 0.397287, 0. ], [ 1.980134, 1.288164, 0. ], [ 1.541121, -0.206172, 0.889397], [ 1.541121, -0.206172, -0.889397]]}, 'CH3CONH2': { 'description': "Acetamide (CH3CONH2), C1 symm.", 'name': "CH_3CONH_2 (acetamide)", 'enthalpy': -57.0, 'ZPE': 45.2566, 'thermal correction': 3.9313, 'symbols': 'OCNCHHHHH', 'magmoms': None, 'positions': [[ 4.24546000e-01, 1.32702400e+00, 8.03400000e-03], [ 7.71580000e-02, 1.49789000e-01, -4.24900000e-03], [ 9.85518000e-01, -8.78537000e-01, -4.89100000e-02], [ -1.37147500e+00, -2.88665000e-01, -1.44000000e-04], [ 7.07952000e-01, -1.82424900e+00, 1.69942000e-01], [ -1.99722900e+00, 5.84922000e-01, -1.75477000e-01], [ -1.56084200e+00, -1.03927000e+00, -7.71686000e-01], [ -1.63211300e+00, -7.23007000e-01, 9.69814000e-01], [ 1.95313300e+00, -6.31574000e-01, 1.11866000e-01]]}, 'CH2NHCH2': { 'description': "Aziridine (cyclic CH2-NH-CH2 ring), C2v symm.", 'name': "C_2H_4NH (aziridine)", 'enthalpy': 30.2, 'ZPE': 43.3728, 'thermal correction': 2.6399, 'symbols': 'CNCHHHHH', 'magmoms': None, 'positions': [[-0.03845 , -0.397326, 0.739421], [-0.03845 , 0.875189, 0. ], [-0.03845 , -0.397326, -0.739421], [ 0.903052, 1.268239, 0. ], [-0.955661, -0.604926, 1.280047], [-0.955661, -0.604926, -1.280047], [ 0.869409, -0.708399, 1.249033], [ 0.869409, -0.708399, -1.249033]]}, 'NCCN': { 'description': "Cyanogen (NCCN). D*h symm.", 'name': "NCCN (cyanogen)", 'enthalpy': 73.3, 'ZPE': 10.2315, 'thermal correction': 2.9336, 'symbols': 'NCCN', 'magmoms': None, 'positions': [[ 0. , 0. , 1.875875], [ 0. , 0. , 0.690573], [ 0. , 0. , -0.690573], [ 0. , 0. , -1.875875]]}, 'C2H6NH': { 'description': "Dimethylamine, (CH3)2NH, Cs symm.", 'name': "(CH_3)_2NH (dimethylamine)", 'enthalpy': -4.4, 'ZPE': 57.0287, 'thermal correction': 3.3760, 'symbols': 'CNCHHHHHHH', 'magmoms': None, 'positions': [[-0.02753 , -0.224702, 1.20488 ], [-0.02753 , 0.59247 , 0. ], [-0.02753 , -0.224702, -1.20488 ], [ 0.791501, -0.962742, 1.248506], [ 0.039598, 0.421182, 2.083405], [-0.97222 , -0.772987, 1.26175 ], [ 0.805303, 1.17822 , 0. ], [ 0.791501, -0.962742, -1.248506], [ 0.039598, 0.421182, -2.083405], [-0.97222 , -0.772987, -1.26175 ]]}, 'CH3CH2NH2': { 'description': "Trans-Ethylamine (CH3-CH2-NH2), Cs symm.", 'name': "CH_3CH_2NH_2 (trans ethylamine)", 'enthalpy': -11.3, 'ZPE': 57.2420, 'thermal correction': 3.3678, 'symbols': 'CCNHHHHHHH', 'magmoms': None, 'positions': [[ 1.210014, -0.353598, 0. ], [ 0. , 0.575951, 0. ], [-1.305351, -0.087478, 0. ], [ 2.14931 , 0.208498, 0. ], [ 1.201796, -0.99776 , 0.884909], [ 1.201796, -0.99776 , -0.884909], [ 0.034561, 1.230963, -0.876478], [ 0.034561, 1.230963, 0.876478], [-1.372326, -0.69834 , 0.813132], [-1.372326, -0.69834 , -0.813132]]}, 'H2CCO': { 'description': "Ketene (H2C=C=O), C2v symm.", 'name': "CH_2CO (ketene)", 'enthalpy': -11.4, 'ZPE': 19.5984, 'thermal correction': 2.8075, 'symbols': 'CCHHO', 'magmoms': None, 'positions': [[ 0. , 0. , -1.21934 ], [ 0. , 0. , 0.09892 ], [ 0. , 0.938847, -1.753224], [ 0. , -0.938847, -1.753224], [ 0. , 0. , 1.27862 ]]}, 'CH2OCH2': { 'description': "Oxirane (cyclic CH2-O-CH2 ring), C2v symm.", 'name': "C_2H_4O (oxirane)", 'enthalpy': -12.6, 'ZPE': 35.4204, 'thermal correction': 2.5816, 'symbols': 'COCHHHH', 'magmoms': None, 'positions': [[ 0. , 0.73158 , -0.375674], [ 0. , 0. , 0.86095 ], [ 0. , -0.73158 , -0.375674], [ 0.919568, 1.268821, -0.594878], [-0.919568, 1.268821, -0.594878], [-0.919568, -1.268821, -0.594878], [ 0.919568, -1.268821, -0.594878]]}, 'CH3CHO': { 'description': "Acetaldehyde (CH3CHO), Cs symm.", 'name': "CH_3CHO (acetaldehyde)", 'enthalpy': -39.7, 'ZPE': 34.2288, 'thermal correction': 3.0428, 'symbols': 'OCHCHHH', 'magmoms': None, 'positions': [[ 1.218055, 0.36124 , 0. ], [ 0. , 0.464133, 0. ], [-0.477241, 1.465295, 0. ], [-0.948102, -0.700138, 0. ], [-0.385946, -1.634236, 0. ], [-1.596321, -0.652475, 0.880946], [-1.596321, -0.652475, -0.880946]]}, 'OCHCHO': { 'description': "Glyoxal (O=CH-CH=O). Trans, C2h symm.", 'name': "HCOCOH (glyoxal)", 'enthalpy': -50.7, 'ZPE': 22.8426, 'thermal correction': 3.2518, 'symbols': 'CCOHOH', 'magmoms': None, 'positions': [[ 0. , 0.75643 , 0. ], [ 0. , -0.75643 , 0. ], [ 1.04609 , 1.389916, 0. ], [-0.99994 , 1.228191, 0. ], [-1.04609 , -1.389916, 0. ], [ 0.99994 , -1.228191, 0. ]]}, 'CH3CH2OH': { 'description': "Ethanol (trans, CH3CH2OH), Cs symm.", 'name': "CH_3CH_2OH (ethanol)", 'enthalpy': -56.2, 'ZPE': 49.3072, 'thermal correction': 3.3252, 'symbols': 'CCOHHHHHH', 'magmoms': None, 'positions': [[ 1.168181, -0.400382, 0. ], [ 0. , 0.559462, 0. ], [-1.190083, -0.227669, 0. ], [-1.946623, 0.381525, 0. ], [ 0.042557, 1.207508, 0.886933], [ 0.042557, 1.207508, -0.886933], [ 2.115891, 0.1448 , 0. ], [ 1.128599, -1.037234, 0.885881], [ 1.128599, -1.037234, -0.885881]]}, 'CH3OCH3': { 'description': "DimethylEther (CH3-O-CH3), C2v symm.", 'name': "CH_3OCH_3 (dimethylether)", 'enthalpy': -44.0, 'ZPE': 49.1911, 'thermal correction': 3.3139, 'symbols': 'COCHHHHHH', 'magmoms': None, 'positions': [[ 0. , 1.165725, -0.19995 ], [ 0. , 0. , 0.60011 ], [ 0. , -1.165725, -0.19995 ], [ 0. , 2.017769, 0.480203], [ 0.891784, 1.21432 , -0.840474], [-0.891784, 1.21432 , -0.840474], [ 0. , -2.017769, 0.480203], [-0.891784, -1.21432 , -0.840474], [ 0.891784, -1.21432 , -0.840474]]}, 'CH2SCH2': { 'description': "Thiooxirane (cyclic CH2-S-CH2 ring), C2v symm.", 'name': "C_2H_4S (thiirane)", 'enthalpy': 19.6, 'ZPE': 33.9483, 'thermal correction': 2.7290, 'symbols': 'CSCHHHH', 'magmoms': None, 'positions': [[ 0. , -0.739719, -0.792334], [ 0. , 0. , 0.863474], [ 0. , 0.739719, -0.792334], [-0.91394 , -1.250142, -1.076894], [ 0.91394 , -1.250142, -1.076894], [ 0.91394 , 1.250142, -1.076894], [-0.91394 , 1.250142, -1.076894]]}, 'C2H6SO': { 'description': "Dimethylsulfoxide (CH3)2SO, Cs symm.", 'name': "(CH_3)_2SO (dimethyl sulfoxide)", 'enthalpy': -36.2, 'ZPE': 48.8479, 'thermal correction': 4.1905, 'symbols': 'SOCCHHHHHH', 'magmoms': None, 'positions': [[ 2.00000000e-06, 2.31838000e-01, -4.38643000e-01], [ 2.00000000e-05, 1.50074200e+00, 3.79819000e-01], [ 1.33952800e+00, -8.09022000e-01, 1.80717000e-01], [ -1.33954800e+00, -8.08992000e-01, 1.80718000e-01], [ 1.25583500e+00, -8.96385000e-01, 1.26682500e+00], [ -2.27940400e+00, -3.13924000e-01, -6.86740000e-02], [ 1.30440700e+00, -1.79332700e+00, -2.92589000e-01], [ 2.27939500e+00, -3.13974000e-01, -6.86740000e-02], [ -1.30444700e+00, -1.79329800e+00, -2.92587000e-01], [ -1.25585700e+00, -8.96355000e-01, 1.26682600e+00]]}, 'CH3CH2SH': { 'description': "ThioEthanol (CH3-CH2-SH), Cs symm.", 'name': "C_2H_5SH (ethanethiol)", 'enthalpy': -11.1, 'ZPE': 46.1583, 'thermal correction': 3.5900, 'symbols': 'CCSHHHHHH', 'magmoms': None, 'positions': [[ 1.514343, 0.679412, 0. ], [ 0. , 0.826412, 0. ], [-0.756068, -0.831284, 0. ], [-2.035346, -0.427738, 0. ], [-0.32497 , 1.376482, 0.885793], [-0.32497 , 1.376482, -0.885793], [ 1.986503, 1.665082, 0. ], [ 1.854904, 0.137645, 0.885494], [ 1.854904, 0.137645, -0.885494]]}, 'CH3SCH3': { 'description': "Dimethyl ThioEther (CH3-S-CH3), C2v symm.", 'name': "CH_3SCH_3 (dimethyl sulfide)", 'enthalpy': -8.9, 'ZPE': 46.6760, 'thermal correction': 3.6929, 'symbols': 'CSCHHHHHH', 'magmoms': None, 'positions': [[ 0. , 1.366668, -0.513713], [ 0. , 0. , 0.664273], [ 0. , -1.366668, -0.513713], [ 0. , 2.296687, 0.057284], [ 0.891644, 1.34568 , -1.144596], [-0.891644, 1.34568 , -1.144596], [ 0. , -2.296687, 0.057284], [-0.891644, -1.34568 , -1.144596], [ 0.891644, -1.34568 , -1.144596]]}, 'H2CCHF': { 'description': "Vinyl fluoride (H2C=CHF), Cs symm.", 'name': "CH_2=CHF (vinyl fluoride)", 'enthalpy': -33.2, 'ZPE': 27.2785, 'thermal correction': 2.7039, 'symbols': 'CCFHHH', 'magmoms': None, 'positions': [[ 0. , 0.437714, 0. ], [ 1.191923, -0.145087, 0. ], [-1.148929, -0.278332, 0. ], [-0.186445, 1.505778, 0. ], [ 1.291348, -1.222833, 0. ], [ 2.083924, 0.466279, 0. ]]}, 'CH3CH2Cl': { 'description': "Ethyl chloride (CH3-CH2-Cl), Cs symm.", 'name': "C_2H_5Cl (ethyl chloride)", 'enthalpy': -26.8, 'ZPE': 41.0686, 'thermal correction': 3.1488, 'symbols': 'CCClHHHHH', 'magmoms': None, 'positions': [[ 0. , 0.807636, 0. ], [ 1.505827, 0.647832, 0. ], [-0.823553, -0.77997 , 0. ], [-0.344979, 1.341649, 0.885248], [-0.344979, 1.341649, -0.885248], [ 1.976903, 1.634877, 0. ], [ 1.839246, 0.10425 , 0.885398], [ 1.839246, 0.10425 , -0.885398]]}, 'H2CCHCl': { 'description': "Vinyl chloride, H2C=CHCl, Cs symm.", 'name': "CH_2=CHCl (vinyl chloride)", 'enthalpy': 8.9, 'ZPE': 26.3554, 'thermal correction': 2.8269, 'symbols': 'CCClHHH', 'magmoms': None, 'positions': [[ 0. , 0.756016, 0. ], [ 1.303223, 1.028507, 0. ], [-0.631555, -0.85498 , 0. ], [-0.771098, 1.516963, 0. ], [ 2.056095, 0.249427, 0. ], [ 1.632096, 2.061125, 0. ]]}, 'H2CCHCN': { 'description': "CyanoEthylene (H2C=CHCN), Cs symm.", 'name': "CH_2=CHCN (acrylonitrile)", 'enthalpy': 43.2, 'ZPE': 31.4081, 'thermal correction': 3.2034, 'symbols': 'CCCHHHN', 'magmoms': None, 'positions': [[-0.161594, -1.638625, 0. ], [ 0.584957, -0.524961, 0. ], [ 0. , 0.782253, 0. ], [-1.245203, -1.598169, 0. ], [ 0.305973, -2.616405, 0. ], [ 1.669863, -0.572107, 0. ], [-0.467259, 1.867811, 0. ]]}, 'CH3COCH3': { 'description': "Acetone (CH3-CO-CH3), C2v symm.", 'name': "CH_3COCH_3 (acetone)", 'enthalpy': -51.9, 'ZPE': 51.5587, 'thermal correction': 3.9878, 'symbols': 'OCCCHHHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 1.405591], [ 0. , 0. , 0.17906 ], [ 0. , 1.28549 , -0.616342], [ 0. , -1.28549 , -0.616342], [ 0. , 2.134917, 0.066535], [ 0. , -2.134917, 0.066535], [-0.881086, 1.331548, -1.264013], [ 0.881086, 1.331548, -1.264013], [ 0.881086, -1.331548, -1.264013], [-0.881086, -1.331548, -1.264013]]}, 'CH3COOH': { 'description': "Acetic Acid (CH3COOH), Single bonds trans, Cs symm.", 'name': "CH_3COOH (acetic acid)", 'enthalpy': -103.4, 'ZPE': 38.1670, 'thermal correction': 3.4770, 'symbols': 'COOHCHHH', 'magmoms': None, 'positions': [[ 0. , 0.15456 , 0. ], [ 0.166384, 1.360084, 0. ], [-1.236449, -0.415036, 0. ], [-1.867646, 0.333582, 0. ], [ 1.073776, -0.892748, 0. ], [ 2.048189, -0.408135, 0. ], [ 0.968661, -1.528353, 0.881747], [ 0.968661, -1.528353, -0.881747]]}, 'CH3COF': { 'description': "Acetyl fluoride (CH3COF), HCCO cis, Cs symm.", 'name': "CH_3COF (acetyl fluoride)", 'enthalpy': -105.7, 'ZPE': 30.2742, 'thermal correction': 3.3126, 'symbols': 'COFCHHH', 'magmoms': None, 'positions': [[ 0. , 0.186396, 0. ], [ 0.126651, 1.377199, 0. ], [-1.24395 , -0.382745, 0. ], [ 1.049454, -0.876224, 0. ], [ 2.035883, -0.417099, 0. ], [ 0.924869, -1.508407, 0.881549], [ 0.924869, -1.508407, -0.881549]]}, 'CH3COCl': { 'description': "Acetyl,Chloride (CH3COCl), HCCO cis, Cs symm.", 'name': "CH_3COCl (acetyl chloride)", 'enthalpy': -58.0, 'ZPE': 29.1855, 'thermal correction': 3.5235, 'symbols': 'CCClOHHH', 'magmoms': None, 'positions': [[ 0. , 0.523878, 0. ], [ 1.486075, 0.716377, 0. ], [-0.452286, -1.217999, 0. ], [-0.845539, 1.37494 , 0. ], [ 1.701027, 1.784793, 0. ], [ 1.917847, 0.240067, 0.882679], [ 1.917847, 0.240067, -0.882679]]}, 'C3H7Cl': { 'description': "Propyl chloride (CH3CH2CH2Cl), Cs symm.", 'name': "CH_3CH_2CH_2Cl (propyl chloride)", 'enthalpy': -31.5, 'ZPE': 58.6696, 'thermal correction': 3.9885, 'symbols': 'CCCHHHClHHHH', 'magmoms': None, 'positions': [[ 0.892629, -0.642344, 0. ], [ 2.365587, -0.245168, 0. ], [ 0. , 0.582921, 0. ], [ 0.663731, -1.252117, 0.879201], [ 0.663731, -1.252117, -0.879201], [ 3.005476, -1.130924, 0. ], [-1.73281 , 0.139743, 0. ], [ 2.614882, 0.347704, -0.88473 ], [ 2.614882, 0.347704, 0.88473 ], [ 0.172881, 1.195836, 0.88646 ], [ 0.172881, 1.195836, -0.88646 ]]}, 'C2H6CHOH': { 'description': "Isopropyl alcohol, (CH3)2CH-OH, Gauche isomer, C1 symm.", 'name': "(CH_3)_2CHOH (isopropanol)", 'enthalpy': -65.2, 'ZPE': 66.5612, 'thermal correction': 4.0732, 'symbols': 'OCHHCCHHHHHH', 'magmoms': None, 'positions': [[ 2.71910000e-02, 1.36369100e+00, -1.67516000e-01], [ -9.26000000e-04, 3.64590000e-02, 3.70128000e-01], [ 8.59465000e-01, 1.77564700e+00, 1.21307000e-01], [ 7.37100000e-03, 8.21450000e-02, 1.47050600e+00], [ -1.31327500e+00, -5.63514000e-01, -8.89790000e-02], [ 1.20072100e+00, -7.64480000e-01, -1.04920000e-01], [ -1.33400500e+00, -6.07253000e-01, -1.18100900e+00], [ 1.20284300e+00, -8.07817000e-01, -1.19718900e+00], [ -2.14781200e+00, 5.49930000e-02, 2.47676000e-01], [ 2.13646200e+00, -2.99324000e-01, 2.23164000e-01], [ -1.43870900e+00, -1.57427500e+00, 3.08340000e-01], [ 1.17773600e+00, -1.78443600e+00, 2.89967000e-01]]}, 'CH3CH2OCH3': { 'description': "Methyl ethyl ether (CH3-CH2-O-CH3), Trans, Cs symm.", 'name': "C_2H_5OCH_3 (methyl ethyl ether)", 'enthalpy': -51.7, 'ZPE': 66.6936, 'thermal correction': 4.1058, 'symbols': 'OCCCHHHHHHHH', 'magmoms': None, 'positions': [[ 0.006429, -0.712741, 0. ], [ 0. , 0.705845, 0. ], [ 1.324518, -1.226029, 0. ], [-1.442169, 1.160325, 0. ], [ 0.530962, 1.086484, 0.886881], [ 0.530962, 1.086484, -0.886881], [ 1.241648, -2.313325, 0. ], [ 1.881329, -0.905925, -0.89171 ], [ 1.881329, -0.905925, 0.89171 ], [-1.954863, 0.780605, -0.885855], [-1.954863, 0.780605, 0.885855], [-1.502025, 2.252083, 0. ]]}, 'C3H9N': { 'description': "Trimethyl Amine, (CH3)3N, C3v symm.", 'name': "(CH_3)_3N (trimethylamine)", 'enthalpy': -5.7, 'ZPE': 74.1584, 'thermal correction': 4.0631, 'symbols': 'NCCCHHHHHHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.395846], [ 0. , 1.378021, -0.065175], [ 1.193401, -0.689011, -0.065175], [-1.193401, -0.689011, -0.065175], [ 0. , 1.461142, -1.167899], [ 0.886156, 1.891052, 0.317655], [-0.886156, 1.891052, 0.317655], [ 1.265386, -0.730571, -1.167899], [ 1.194621, -1.71296 , 0.317655], [ 2.080777, -0.178092, 0.317655], [-1.265386, -0.730571, -1.167899], [-2.080777, -0.178092, 0.317655], [-1.194621, -1.71296 , 0.317655]]}, 'C4H4O': { 'description': "Furan (cyclic C4H4O), C2v symm.", 'name': "C_4H_4O (furan)", 'enthalpy': -8.3, 'ZPE': 43.2116, 'thermal correction': 2.9480, 'symbols': 'OCCCCHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 1.163339], [ 0. , 1.0947 , 0.348039], [ 0. , -1.0947 , 0.348039], [ 0. , 0.7132 , -0.962161], [ 0. , -0.7132 , -0.962161], [ 0. , 2.049359, 0.851113], [ 0. , -2.049359, 0.851113], [ 0. , 1.370828, -1.819738], [ 0. , -1.370828, -1.819738]]}, 'C4H4S': { 'description': "Thiophene (cyclic C4H4S), C2v symm.", 'name': "C_4H_4S (thiophene)", 'enthalpy': 27.5, 'ZPE': 41.2029, 'thermal correction': 3.1702, 'symbols': 'SCCCCHHHH', 'magmoms': None, 'positions': [[ 0.00000000e+00, 0.00000000e+00, 1.18975300e+00], [ 0.00000000e+00, 1.23387600e+00, -1.47400000e-03], [ 0.00000000e+00, -1.23387600e+00, -1.47400000e-03], [ 0.00000000e+00, 7.09173000e-01, -1.27232200e+00], [ 0.00000000e+00, -7.09173000e-01, -1.27232200e+00], [ 0.00000000e+00, 2.27534300e+00, 2.91984000e-01], [ 0.00000000e+00, -2.27534300e+00, 2.91984000e-01], [ 0.00000000e+00, 1.32193400e+00, -2.16723100e+00], [ 0.00000000e+00, -1.32193400e+00, -2.16723100e+00]]}, 'C4H4NH': { 'description': "Pyrrole (Planar cyclic C4H4NH), C2v symm.", 'name': "C_4H_5N (pyrrole)", 'enthalpy': 25.9, 'ZPE': 50.9688, 'thermal correction': 3.1156, 'symbols': 'HNCCCCHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 2.129296], [ 0. , 0. , 1.118684], [ 0. , 1.124516, 0.333565], [ 0. , -1.124516, 0.333565], [ 0. , 0.708407, -0.983807], [ 0. , -0.708407, -0.983807], [ 0. , 2.112872, 0.770496], [ 0. , -2.112872, 0.770496], [ 0. , 1.357252, -1.849085], [ 0. , -1.357252, -1.849085]]}, 'C5H5N': { 'description': "Pyridine (cyclic C5H5N), C2v symm.", 'name': "C_5H_5N (pyridine)", 'enthalpy': 33.6, 'ZPE': 54.8230, 'thermal correction': 3.3007, 'symbols': 'NCCCCCHHHHH', 'magmoms': None, 'positions': [[ 0. , 0. , 1.424672], [ 0. , 0. , -1.386178], [ 0. , 1.144277, 0.720306], [ 0. , -1.144277, 0.720306], [ 0. , -1.196404, -0.672917], [ 0. , 1.196404, -0.672917], [ 0. , 0. , -2.473052], [ 0. , 2.060723, 1.307477], [ 0. , -2.060723, 1.307477], [ 0. , -2.155293, -1.183103], [ 0. , 2.155293, -1.183103]]}, 'H2': { 'description': "H2. D*h symm.", 'name': "H_2", 'enthalpy': 0.0, 'ZPE': 6.2908, 'thermal correction': 2.0739, 'ionization energy': 15.43, 'symbols': 'HH', 'magmoms': None, 'positions': [[ 0. , 0. , 0.368583], [ 0. , 0. , -0.368583]]}, 'SH': { 'description': "SH radical, C*v symm.", 'name': "HS", 'enthalpy': 34.2, 'ZPE': 3.7625, 'thermal correction': 2.0739, 'symbols': 'SH', 'magmoms': [ 1., 0.], 'positions': [[ 0. , 0. , 0.079083], [ 0. , 0. , -1.26533 ]]}, 'CCH': { 'description': "CCH radical, C*v symm.", 'name': "CCH", 'enthalpy': 135.1, 'ZPE': 7.8533, 'thermal correction': 2.7830, 'symbols': 'CCH', 'magmoms': [ 0., 1., 0.], 'positions': [[ 0. , 0. , -0.462628], [ 0. , 0. , 0.717162], [ 0. , 0. , -1.527198]]}, 'C2H3': { 'description': "C2H3 radical, Cs symm, 2-A'.", 'name': "C_2H_3 (2A')", 'enthalpy': 71.6, 'ZPE': 22.5747, 'thermal correction': 2.5483, 'symbols': 'CCHHH', 'magmoms': [ 0., 1., 0., 0., 0.], 'positions': [[ 0.049798, -0.576272, 0. ], [ 0.049798, 0.710988, 0. ], [-0.87675 , -1.151844, 0. ], [ 0.969183, -1.154639, 0. ], [-0.690013, 1.498185, 0. ]]}, 'CH3CO': { 'description': "CH3CO radical, HCCO cis, Cs symm, 2-A'.", 'name': "CH_3CO (2A')", 'enthalpy': -2.4, 'ZPE': 26.6070, 'thermal correction': 3.0842, 'symbols': 'CCHHHO', 'magmoms': [ 0.1, 0.6, 0. , 0. , 0. , 0.3], 'positions': [[-0.978291, -0.647814, 0. ], [ 0. , 0.506283, 0. ], [-0.455551, -1.607837, 0. ], [-1.617626, -0.563271, 0.881061], [-1.617626, -0.563271, -0.881061], [ 1.195069, 0.447945, 0. ]]}, 'H2COH': { 'description': "H2COH radical, C1 symm.", 'name': "H_2COH (2A)", 'enthalpy': -4.1, 'ZPE': 23.1294, 'thermal correction': 2.6726, 'symbols': 'COHHH', 'magmoms': [ 0.7, 0.3, 0. , 0. , 0. ], 'positions': [[ 0.687448, 0.029626, -0.082014], [-0.672094, -0.125648, 0.030405], [-1.09185 , 0.740282, -0.095167], [ 1.122783, 0.975263, 0.225993], [ 1.221131, -0.888116, 0.118015]]}, 'CH3O': { 'description': "CH3O radical, Cs symm, 2-A'.", 'name': "CH_3O CS (2A')", 'enthalpy': 4.1, 'ZPE': 22.4215, 'thermal correction': 2.4969, 'symbols': 'COHHH', 'magmoms': [ 0., 1., 0., 0., 0.], 'positions': [[-0.008618, -0.586475, 0. ], [-0.008618, 0.799541, 0. ], [ 1.055363, -0.868756, 0. ], [-0.467358, -1.004363, 0.903279], [-0.467358, -1.004363, -0.903279]]}, 'CH3CH2O': { 'description': "CH3CH2O radical, Cs symm, 2-A''.", 'name': "CH_3CH_2O (2A'')", 'enthalpy': -3.7, 'ZPE': 39.4440, 'thermal correction': 3.0158, 'symbols': 'CCOHHHHH', 'magmoms': [ 0., 0., 1., 0., 0., 0., 0., 0.], 'positions': [[ 1.00475700e+00, -5.68263000e-01, 0.00000000e+00], [ 0.00000000e+00, 5.88691000e-01, 0.00000000e+00], [ -1.26006200e+00, 7.29000000e-04, 0.00000000e+00], [ 1.46956000e-01, 1.20468100e+00, 8.96529000e-01], [ 1.46956000e-01, 1.20468100e+00, -8.96529000e-01], [ 2.01936300e+00, -1.64100000e-01, 0.00000000e+00], [ 8.69340000e-01, -1.18683200e+00, 8.88071000e-01], [ 8.69340000e-01, -1.18683200e+00, -8.88071000e-01]]}, 'CH3S': { 'description': "CH3S radical, Cs symm, 2-A'.", 'name': "CH_3S (2A')", 'enthalpy': 29.8, 'ZPE': 21.9415, 'thermal correction': 2.6054, 'symbols': 'CSHHH', 'magmoms': [ 0., 1., 0., 0., 0.], 'positions': [[-0.003856, 1.106222, 0. ], [-0.003856, -0.692579, 0. ], [ 1.043269, 1.427057, 0. ], [-0.479217, 1.508437, 0.895197], [-0.479217, 1.508437, -0.895197]]}, 'C2H5': { 'description': "C2H5 radical, Staggered, Cs symm, 2-A'.", 'name': "C_2H_5 (2A')", 'enthalpy': 28.9, 'ZPE': 36.5675, 'thermal correction': 3.0942, 'symbols': 'CCHHHHH', 'magmoms': [ 0., 1., 0., 0., 0., 0., 0.], 'positions': [[-0.014359, -0.694617, 0. ], [-0.014359, 0.794473, 0. ], [ 1.006101, -1.104042, 0. ], [-0.517037, -1.093613, 0.884839], [-0.517037, -1.093613, -0.884839], [ 0.100137, 1.346065, 0.923705], [ 0.100137, 1.346065, -0.923705]]}, 'C3H7': { 'description': "(CH3)2CH radical, Cs symm, 2-A'.", 'name': "(CH_3)_2CH (2A')", 'enthalpy': 21.5, 'ZPE': 54.2928, 'thermal correction': 3.8435, 'symbols': 'CCCHHHHHHH', 'magmoms': [ 1., 0., 0., 0., 0., 0., 0., 0., 0., 0.], 'positions': [[ 0.014223, 0.54385 , 0. ], [ 0.014223, -0.199742, 1.291572], [ 0.014223, -0.199742, -1.291572], [-0.32289 , 1.575329, 0. ], [ 0.221417, 0.459174, 2.138477], [ 0.221417, 0.459174, -2.138477], [-0.955157, -0.684629, 1.484633], [ 0.767181, -0.995308, 1.286239], [ 0.767181, -0.995308, -1.286239], [-0.955157, -0.684629, -1.484633]]}, 'C3H9C': { 'description': "t-Butyl radical, (CH3)3C, C3v symm.", 'name': "(CH_3)_3C (t-butyl radical)", 'enthalpy': 12.3, 'ZPE': 71.7833, 'thermal correction': 4.6662, 'symbols': 'CCCCHHHHHHHHH', 'magmoms': [1., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.], 'positions': [[ 0. , 0. , 0.191929], [ 0. , 1.478187, -0.020866], [ 1.280147, -0.739093, -0.020866], [-1.280147, -0.739093, -0.020866], [ 0. , 1.731496, -1.093792], [-0.887043, 1.945769, 0.417565], [ 0.887043, 1.945769, 0.417565], [ 1.49952 , -0.865748, -1.093792], [ 2.128607, -0.204683, 0.417565], [ 1.241564, -1.741086, 0.417565], [-1.49952 , -0.865748, -1.093792], [-1.241564, -1.741086, 0.417565], [-2.128607, -0.204683, 0.417565]]}, 'NO2': { 'description': "NO2 radical, C2v symm, 2-A1.", 'name': "NO_2", 'enthalpy': 7.9, 'ZPE': 5.4631, 'thermal correction': 2.4366, 'symbols': 'NOO', 'magmoms': [ 1., 0., 0.], 'positions': [[ 0. , 0. , 0.332273], [ 0. , 1.118122, -0.14537 ], [ 0. , -1.118122, -0.14537 ]]}, } def get_ionization_energy(name, vertical=True): """Return the experimental ionization energy. If vertical is True, the vertical ionization energy is returned if available. """ if name not in data: raise KeyError('System %s not in database.' % name) elif 'ionization energy' not in data[name]: raise KeyError('No data on ionization energy for system %s.' % name) else: if vertical and 'vertical ionization energy' in data[name]: return data[name]['vertical ionization energy'] else: return data[name]['ionization energy'] def get_atomization_energy(name): """Determine extrapolated experimental atomization energy. The atomization energy is extrapolated from experimental heats of formation at room temperature, using calculated zero-point energies and thermal corrections. The atomization energy is returned in kcal/mol = 43.36 meV: >>> from ase.units import *; print kcal / mol 0.0433641146392 """ assert name in extra or name in g2 d = data[name] e = d['enthalpy'] z = d['ZPE'] dh = d['thermal correction'] ae = -e + z + dh for a in string2symbols(d['symbols']): h = data[a]['enthalpy'] dh = data[a]['thermal correction'] ae += h - dh return ae def molecule(name, **kwargs): """Create molecule.""" if name in atoms: if 'magmoms' not in kwargs: kwargs['magmoms'] = [data[name]['magmom']] return Atoms(name, **kwargs) if name not in extra and name not in g2: raise NotImplementedError('System %s not in database.' % name) d = data[name] if 'magmoms' not in kwargs: kwargs['magmoms'] = d['magmoms'] return Atoms(d['symbols'], d['positions'], **kwargs) def latex(name): """Convert name to LaTeX""" s = '$' last = False for i in name: if i.isalpha(): if not last: s = s + r'\rm{' last = True elif last: s = s + '}' last = False s = s + i if i.isalpha(): s = s + '}' s = s.replace(' ', r'\ ') + '$' return s def rest(name): """Convert name to reStructuredText.""" s = '' while name: c = name[0] if c == '_': s += r'\ :sub:`%s`\ ' % name[1] name = name[2:] elif c == '^': s += r'\ :sup:`%s`\ ' % name[1] name = name[2:] else: s += c name = name[1:] return s if __name__ == '__main__': # Compare experimental values from the Kresse/VASP article with those from # the Argonne NL homepage from gpaw.testing.atomization_data import atomization_vasp print 'Name Kresse ANL Diff' err = [] for name in g1: anl = get_atomization_energy(name) kresse = atomization_vasp[name][0] err.append(kresse - anl) print '%-10s %5.1f %5.1f % 3.1f' % (name, kresse, anl, kresse - anl) import numpy as np mae = np.abs(err).mean() print 'MAE:', mae