Chimie Théorique » QMX

"""

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',