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# atomization energies in kcal / mol (= 43.364 meV)
# All values evaluated with PBE xc-orbitals and densities at
# experimental geometries. Zero-point vibration has been removed
# from experimental energies (from [1]).
atomization = {
# Molec expt LSD PBE RPBE BLYP
'H2' : ( 109.5, 113.2, 104.6, 105.5, 109.4),
'LiH' : ( 57.8, 61.0, 53.5, 53.4, 58.1),
'CH4' : ( 419.3, 462.3, 419.8, 410.6, 416.6),
'NH3' : ( 297.4, 337.3, 301.7, 293.2, 301.4),
'OH' : ( 106.4, 124.1, 109.8, 106.3, 109.6),
'H2O' : ( 232.2, 266.5, 234.2, 226.6, 232.5),
'HF' : ( 140.8, 162.2, 142.0, 137.5, 141.0),
'Li2' : ( 24.4, 23.9, 19.9, 20.2, 20.5),
'LiF' : ( 138.9, 156.1, 138.6, 132.9, 140.1),
'Be2' : ( 3.0, 12.8, 9.8, 7.9, 6.1),
'C2H2': ( 405.4, 460.3, 414.9, 400.4, 405.3),
'C2H4': ( 562.6, 632.6, 571.5, 554.5, 560.7),
'HCN' : ( 311.9, 361.0, 326.1, 313.6, 320.3),
'CO' : ( 259.3, 299.1, 268.8, 257.9, 261.8),
'N2' : ( 228.5, 267.4, 243.2, 232.7, 239.8),
'NO' : ( 152.9, 198.7, 171.9, 161.6, 166.0),
'O2' : ( 120.5, 175.0, 143.7, 133.3, 135.3),
'F2' : ( 38.5, 78.2, 53.4, 45.6, 49.4),
'P2' : ( 117.3, 143.8, 121.1, 114.1, 121.0),
'Cl2' : ( 58.0, 83.0, 65.1, 58.9, 57.2)
}
# exchange-only atomization energies in kcal / mol (= 43.364 meV)
# All values evaluated with PBE xc-orbitals and densities at
# experimental geometries. (from [1]).
ex_atomization = {
# Molec exact LSD PBE RPBE BLYP
'H2' : ( 84.0, 81.5, 84.8, 85.8, 85.4),
'LiH' : ( 33.9, 33.6, 36.9, 36.8, 36.2),
'CH4' : ( 327.2, 369.9, 336.0, 326.9, 331.2),
'NH3' : ( 199.5, 255.0, 227.4, 218.9, 222.6),
'OH' : ( 67.3, 96.2, 84.5, 80.9, 82.7),
'H2O' : ( 154.6, 212.9, 183.9, 176.4, 180.5),
'HF' : ( 96.1, 136.1, 117.1, 112.6, 115.4),
'Li2' : ( 3.5, 6.5, 6.4, 6.7, 3.9),
'LiF' : ( 86.8, 129.7, 116.5, 110.8, 113.6),
'Be2' : ( -11.0, 9.4, 3.1, 1.2, 1.6),
'C2H2': ( 290.6, 382.7, 333.0, 318.5, 325.5),
'C2H4': ( 423.9, 517.7, 456.5, 439.6, 447.4),
'HCN' : ( 194.5, 294.0, 256.1, 243.5, 249.1),
'CO' : ( 169.2, 261.9, 224.0, 213.1, 218.7),
'N2' : ( 110.2, 211.4, 184.1, 173.6, 177.6),
'NO' : ( 45.6, 156.9, 122.8, 112.5, 117.0),
'O2' : ( 24.9, 147.5, 104.4, 94.1, 99.3),
'F2' : ( -43.3, 64.0, 32.5, 24.7, 28.8),
'P2' : ( 31.8, 98.4, 73.1, 66.1, 70.1),
'Cl2' : ( 15.5, 68.2, 39.8, 33.7, 37.0)
}
# Exchange energy of some spherical atoms in Hartrees (= 27.211 eV)
# All functionals were evaluated with self-consistent exchange-only
# OEP orbitals and densities (from [1]).
ex_energy = {
# Atom exact LSD PBE RPBE BLYP
'H' : ( 0.3125, 0.2680, 0.3059, 0.3112, 0.3098),
'He' : ( 1.0258, 0.8840, 1.0136, 1.0313, 1.0255),
'Li' : ( 1.7807, 1.5379, 1.7572, 1.7876, 1.7753),
'Be' : ( 2.6658, 2.3124, 2.6358, 2.6801, 2.6578),
'N' : ( 6.6044, 5.9008, 6.5521, 6.6252, 6.5961),
'Ne' : ( 12.1050, 11.0335, 12.0667, 12.1593, 12.1378),
'Na' : ( 14.0131, 12.7859, 13.9506, 14.0528, 14.0304),
'Mg' : ( 15.9884, 14.6117, 15.9147, 16.0260, 16.0005),
'P' : ( 22.6341, 20.7931, 22.5028, 22.6369, 22.6221),
'Ar' : ( 30.1747, 27.8632, 29.9961, 30.1494, 30.1535),
'Kr' : ( 93.8330, 88.6245, 93.4257, 93.6645, 93.8721),
'Xe' : ( 179.0635, 170.5660, 178.2450, 178.5649, 179.0427)
}
# Correlation energy of some spherical atoms in Hartrees (= 27.211 eV)
# All functionals were evaluated with self-consistent exchange-only
# OEP orbitals and densities (from [1]).
# 'Exact' values are from reference [2]
ec_energy = {
# Atom exact LSD PBE BLYP
'H' : ( 0.0000, 0.0222, 0.0060, 0.0000),
'He' : ( 0.0420, 0.1125, 0.0420, 0.0438),
'Li' : ( 0.0455, 0.1508, 0.0514, 0.0534),
'Be' : ( 0.0950, 0.2240, 0.0856, 0.0945),
'N' : ( 0.1858, 0.4268, 0.1799, 0.1919),
'Ne' : ( 0.3929, 0.7428, 0.3513, 0.3835),
'Na' : ( 0.3988, 0.8010, 0.3715, 0.4083),
'Mg' : ( 0.4424, 0.8874, 0.4110, 0.4594),
'P' : ( 0.5446, 1.1127, 0.5265, 0.5664),
'Ar' : ( 0.7314, 1.4242, 0.7067, 0.7508),
'Kr' : ( 3.2693, 1.7672, 1.7486, 2.0788),
'Xe' : ( 5.1773, 2.9184, 2.7440, 3.1789)
}
# atomization energies in kcal / mol (= 43.364 meV).
# All values evaluated with self-consistent orbitals and densities.
# Geometry optimization to within 10meV/Ang.
# Data from reference [3].
atomization_vasp = {
# Molecule Expt. PBE_VASP PBE_G03 PBE0_VASP PBE0_G03
'LiH' : ( 58, 53.5, 53.5, 52.6, 52.9,),
'BeH' : ( 48, 55.5, 55.6, 55.4, 56.0,),
'CH' : ( 84, 84.7, 84.8, 83.3, 83.0,),
'CH2_s3B1d' : ( 189, 194.4, 194.6, 193.9, 193.8,),
'CH2_s1A1d' : ( 182, 178.8, 179.1, 176.3, 176.5,),
'CH3' : ( 306, 309.7, 310.1, 308.3, 308.6,),
'CH4' : ( 420, 419.6, 420.2, 417.2, 417.9,),
'NH' : ( 82, 88.6, 88.6, 85.2, 85.3,),
'NH2' : ( 182, 188.7, 188.9, 183.4, 183.3,),
'NH3' : ( 297, 301.7, 302.3, 294.7, 295.3,),
'OH' : ( 107, 109.7, 110.1, 105.4, 105.8,),
'H2O' : ( 233, 233.7, 234.5, 226.4, 227.3,),
'HF' : ( 142, 141.5, 142.2, 136.2, 137.0,),
'SiH2_s1A1d': ( 154, 147.9, 148.0, 147.2, 147.4,),
'SiH2_s3B1d': ( 131, 131.3, 131.8, 132.2, 132.5,),
'SiH3' : ( 226, 222.2, 222.6, 223.5, 223.8,),
'SiH4' : ( 324, 313.3, 313.7, 315.0, 315.7,),
'PH2' : ( 153, 154.5, 154.6, 153.0, 153.2,),
'PH3' : ( 241, 239.0, 239.3, 237.3, 237.5,),
'SH2' : ( 182, 182.0, 182.2, 179.8, 180.0,),
'HCl' : ( 107, 106.3, 106.5, 104.4, 105.0,),
'Li2' : ( 26, 19.9, 20.1, 19.3, 19.3,),
'LiF' : ( 139, 138.4, 139.0, 131.0, 131.9,),
'C2H2' : ( 404, 414.5, 415.1, 404.5, 404.7,),
'C2H4' : ( 562, 571.0, 571.9, 563.8, 564.2,),
'C2H6' : ( 711, 716.0, 717.1, 711.6, 712.4,),
'CN' : ( 179, 197.5, 197.7, 179.1, 179.1,),
'HCN' : ( 313, 326.3, 326.5, 311.1, 311.5,),
'CO' : ( 261, 268.6, 269.1, 255.3, 255.8,),
'HCO' : ( 279, 294.9, 295.5, 280.5, 280.9,),
'H2CO' : ( 376, 385.5, 386.3, 371.9, 372.8,),
'CH3OH' : ( 513, 519.3, 520.4, 509.0, 510.3,),
'N2' : ( 227, 243.7, 243.9, 225.3, 225.9,),
'N2H4' : ( 437, 452.7, 453.7, 437.9, 438.8,),
'NO' : ( 153, 172.0, 172.5, 153.3, 153.8,),
'O2' : ( 118, 143.3, 144.0, 124.1, 124.9,),
'H2O2' : ( 268, 281.6, 282.6, 262.7, 263.8,),
'F2' : ( 38, 52.6, 53.0, 35.2, 35.3,),
'CO2' : ( 392, 415.4, 416.5, 390.8, 392.0,),
'Na2' : ( 19, 17.7, 18.1, 15.6, 15.9,),
'Si2' : ( 74, 81.3, 81.4, 76.5, 77.3,),
'P2' : ( 116, 121.5, 121.7, 111.8, 111.7,),
'S2' : ( 98, 115.4, 115.2, 107.3, 107.0,),
'Cl2' : ( 57, 65.8, 65.8, 60.1, 59.9,),
'NaCl' : ( 99, 93.6, 94.5, 92.1, 93.6,),
'SiO' : ( 191, 195.6, 196.6, 182.2, 183.3,),
'CS' : ( 172, 179.5, 179.6, 168.0, 168.2,),
'SO' : ( 122, 141.5, 141.3, 127.9, 127.3,),
'ClO' : ( 62, 81.6, 81.5, 67.4, 67.6,),
'ClF' : ( 62, 72.3, 72.5, 61.3, 61.3,),
'Si2H6' : ( 533, 519.5, 520.4, 522.2, 523.3,),
'CH3Cl' : ( 395, 399.4, 400.2, 395.0, 395.7,),
'CH3SH' : ( 473, 477.8, 478.6, 472.7, 473.5,),
'HOCl' : ( 165, 175.2, 175.7, 162.9, 163.3,),
'SO2' : ( 253, 281.1, 280.7, 254.1, 253.5,),
}
# Experimental, and calculated bindinglengths of 16 diatomic molecules
# of the G2-1 test set. In Angstroms.
# Data from reference [3].
diatomic = {
#System Expt. PBEVASP PBEG03 PBE0VASP PBE0G03
'BeH': (1.343, 1.354, 1.353, 1.350, 1.348),
'CH' : (1.120, 1.136, 1.136, 1.124, 1.124),
'Cl2': (1.988, 1.999, 2.004, 1.973, 1.978),
'ClF': (1.628, 1.648, 1.650, 1.614, 1.617),
'ClO': (1.570, 1.576, 1.577, 1.554, 1.555),
'CN' : (1.172, 1.173, 1.174, 1.159, 1.159),
'CO' : (1.128, 1.136, 1.135, 1.122, 1.122),
'F2' : (1.412, 1.414, 1.413, 1.377, 1.376),
'FH' : (0.917, 0.932, 0.930, 0.919, 0.918),
'HCl': (1.275, 1.287, 1.288, 1.276, 1.278),
'Li2': (2.673, 2.728, 2.728, 2.727, 2.727),
'LiF': (1.564, 1.583, 1.575, 1.571, 1.561),
'LiH': (1.595, 1.604, 1.604, 1.602, 1.597),
'N2' : (1.098, 1.103, 1.102, 1.089, 1.089),
'O2' : (1.208, 1.218, 1.218, 1.193, 1.192),
'Na2': (3.079, 3.087, 3.076, 3.086, 3.086),
}
## Note the difference between the experimental data from Blaha [1] and
## from Kresse [3]:
## Mol BLAHA KRESSE
## LiH : 57.8 58.0
## CH4 : 419.3 420.0
## NH3 : 297.4 297.0
## OH : 106.4 107.0
## H2O : 232.2 233.0
## HF : 140.8 142.0
## Li2 : 24.4 26.0
## LiF : 138.9 139.0
## C2H2: 405.4 404.0
## C2H4: 562.6 562.0
## HCN : 311.9 313.0
## CO : 259.3 261.0
## N2 : 228.5 227.0
## NO : 152.9 153.0
## O2 : 120.5 118.0
## F2 : 38.5 38.0
## P2 : 117.3 116.0
## Cl2 : 58.0 57.0
## -----------------
## MAE : 0.0 1.0
## and the difference between the PBE results of Blaha [1] and those from
## VASP and GAUSSIAN-03 [3]
## Mol BLAHA VASP G03
## LiH : 53.5 53.5 53.5
## CH4 : 419.8 419.6 420.2
## NH3 : 301.7 301.7 302.3
## OH : 109.8 109.7 110.1
## H2O : 234.2 233.7 234.5
## HF : 142.0 141.5 142.2
## Li2 : 19.9 19.9 20.1
## LiF : 138.6 138.4 139.0
## C2H2: 414.9 414.5 415.1
## C2H4: 571.5 571.0 571.9
## HCN : 326.1 326.3 326.5
## CO : 268.8 268.6 269.1
## N2 : 243.2 243.7 243.9
## NO : 171.9 172.0 172.5
## O2 : 143.7 143.3 144.0
## F2 : 53.4 52.6 53.0
## P2 : 121.1 121.5 121.7
## Cl2 : 65.1 65.8 65.8
## -----------------------
## MAE : 0.0 0.3 0.4
##
## Where in the last two, geometry optimization has been performed, but not in
## the first.
# References:
# [1]:
# Kurth, Perdew, and Blaha
# Molecular and Solid-State Tests of Density Functional Approximations
# International Journal of Quantum Chemistry, Vol. 85, 889-909 (1999)
# [2]:
# Krieger, Chen, Iafrate, and Savin
# In Electron Correlations and Materials Properties
# Gonis and Kioussis; eds.
# Plenum: New York, 1999.
# [3]:
# Paier, Hirschl, Marsman, and Kresse
# The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the
# G2-1 test set using a plane wave basis set
# The Journal of Chemical Physics, Vol 122, 234102 (2005)
def convert(input, column):
keys = sorted(input.keys())
data = {}
for k in keys:
data[k] = input[k][column]
return data
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