G2-1 database

Codes precision estimated for PBE exchange-correlation functional on the database of molecular systems from http://www.cse.anl.gov/OldCHMwebsiteContent/compmat/G2-97.htm Single-point energy calculations performed at “MP2(full)/6-31G* geometries”.

Energies in eV, geometries in Angstrom.

GPAW

Calculated with: gpaw/test/big/g2_1/pbe_gpaw_nrel.agts.py.

Fixed geometries

Atomization energies on single-point energy calculations vs http://www.nwchem-sw.org

#molecule Ea error % error
LiH 2.311 -0.003 -0.13
BeH 2.397 -0.009 -0.36
CH 3.667 -0.003 -0.09
CH2_s3B1d 8.418 -0.011 -0.13
CH2_s1A1d 7.753 -0.002 -0.03
CH3 13.428 -0.011 -0.09
CH4 18.202 -0.010 -0.05
NH 3.833 -0.005 -0.13
NH2 8.181 -0.003 -0.03
NH3 13.100 0.000 0.00
OH 4.768 -0.001 -0.02
H2O 10.163 -0.002 -0.02
HF 6.147 -0.017 -0.27
SiH2_s1A1d 6.392 -0.021 -0.32
SiH2_s3B1d 5.689 -0.024 -0.41
SiH3 9.620 -0.031 -0.32
SiH4 13.561 -0.039 -0.29
PH2 6.683 -0.018 -0.27
PH3 10.342 -0.026 -0.25
SH2 7.885 -0.014 -0.17
HCl 4.610 -0.010 -0.21
Li2 0.859 -0.007 -0.84
LiF 5.965 -0.043 -0.72
C2H2 17.972 -0.010 -0.06
C2H4 24.773 -0.009 -0.04
C2H6 31.066 -0.011 -0.04
CN 8.486 0.008 0.10
HCN 14.136 0.009 0.06
CO 11.650 0.003 0.03
HCO 12.804 0.009 0.07
H2CO 16.737 0.011 0.07
CH3OH 22.552 0.003 0.01
N2 10.545 0.032 0.30
N2H4 19.666 0.014 0.07
NO 7.481 0.029 0.39
O2 6.242 0.037 0.59
H2O2 12.260 0.023 0.19
F2 2.308 0.021 0.92
CO2 18.052 0.016 0.09
Na2 0.761 -0.001 -0.17
Si2 3.515 -0.011 -0.31
P2 5.242 -0.026 -0.49
S2 4.994 -0.005 -0.11
Cl2 2.845 -0.005 -0.17
NaCl 4.115 0.024 0.59
SiO 8.444 -0.068 -0.80
CS 7.786 -0.001 -0.01
SO 6.126 0.011 0.18
ClO 3.527 0.008 0.24
ClF 3.135 -0.001 -0.03
Si2H6 22.500 -0.064 -0.28
CH3Cl 17.332 -0.010 -0.06
CH3SH 20.725 -0.016 -0.08
HOCl 7.614 0.004 0.05
SO2 12.174 0.026 0.21
#np.mean -0.005 N/A N/A
#np.std 0.020 N/A N/A
#np.max 0.068:(SiO) N/A N/A
#np.min 0.000:(NH3) N/A N/A
../_images/pbe_gpaw_nrel_ea_vs.png

Relaxed geometries

Atomization energies on relaxed geometries vs http://www.nwchem-sw.org

#molecule Ea error % error
LiH 2.314 -0.004 -0.17
BeH 2.397 -0.008 -0.34
CH 3.671 -0.003 -0.07
CH2_s3B1d 8.427 -0.010 -0.12
CH2_s1A1d 7.760 -0.001 -0.01
CH3 13.432 -0.010 -0.07
CH4 18.207 -0.008 -0.04
NH 3.835 -0.005 -0.14
NH2 8.184 -0.002 -0.03
NH3 13.103 0.002 0.02
OH 4.769 0.000 0.01
H2O 10.165 0.000 0.00
HF 6.148 -0.016 -0.26
SiH2_s1A1d 6.401 -0.019 -0.29
SiH2_s3B1d 5.695 -0.022 -0.38
SiH3 9.626 -0.029 -0.30
SiH4 13.567 -0.037 -0.27
PH2 6.691 -0.017 -0.25
PH3 10.358 -0.023 -0.23
SH2 7.892 -0.012 -0.15
HCl 4.612 -0.009 -0.19
Li2 0.860 -0.008 -0.87
LiF 5.979 -0.031 -0.51
C2H2 17.979 -0.009 -0.05
C2H4 24.779 -0.006 -0.02
C2H6 31.074 -0.007 -0.02
CN 8.576 0.014 0.16
HCN 14.157 0.009 0.06
CO 11.661 0.002 0.02
HCO 12.811 0.010 0.08
H2CO 16.749 0.013 0.08
CH3OH 22.559 0.006 0.03
N2 10.596 0.031 0.30
N2H4 19.673 0.017 0.09
NO 7.494 0.032 0.43
O2 6.269 0.037 0.60
H2O2 12.268 0.027 0.22
F2 2.308 0.021 0.90
CO2 18.061 0.018 0.10
Na2 0.764 -0.001 -0.13
Si2 3.520 -0.010 -0.28
P2 5.253 -0.028 -0.53
S2 4.995 -0.005 -0.11
Cl2 2.846 -0.005 -0.18
NaCl 4.116 0.024 0.58
SiO 8.447 -0.072 -0.85
CS 7.788 0.000 0.00
SO 6.137 0.011 0.18
ClO 3.538 0.008 0.21
ClF 3.136 -0.001 -0.04
Si2H6 22.509 -0.060 -0.27
CH3Cl 17.338 -0.008 -0.05
CH3SH 20.732 -0.014 -0.07
HOCl 7.616 0.005 0.06
SO2 12.203 0.025 0.20
#np.mean -0.003 N/A N/A
#np.std 0.020 N/A N/A
#np.max 0.072:(SiO) N/A N/A
#np.min 0.000:(H2O) N/A N/A

Optimized distance between the first and last atom in the given molecule vs http://www.nwchem-sw.org

#molecule R error % error
LiH 1.611 0.005 0.33
BeH 1.358 0.003 0.23
CH 1.137 0.001 0.12
CH2_s3B1d 1.086 0.001 0.11
CH2_s1A1d 1.123 0.001 0.12
CH3 1.087 0.001 0.10
CH4 1.097 0.001 0.11
NH 1.051 0.002 0.15
NH2 1.037 0.001 0.14
NH3 1.022 0.001 0.12
OH 0.985 0.002 0.25
H2O 0.972 0.003 0.26
HF 0.935 0.005 0.49
SiH2_s1A1d 1.539 0.002 0.15
SiH2_s3B1d 1.499 0.003 0.20
SiH3 1.497 0.002 0.17
SiH4 1.495 0.003 0.17
PH2 1.437 0.002 0.14
PH3 1.432 0.002 0.12
SH2 1.353 0.001 0.10
HCl 1.290 0.002 0.17
Li2 2.729 0.002 0.07
LiF 1.606 0.028 1.76
C2H2 1.071 0.001 0.12
C2H4 2.121 0.002 0.08
C2H6 2.185 0.001 0.06
CN 1.174 0.001 0.08
HCN 1.076 0.001 0.13
CO 1.138 0.002 0.22
HCO 1.136 0.001 0.08
H2CO 2.037 0.003 0.13
CH3OH 1.104 0.001 0.11
N2 1.103 0.001 0.06
N2H4 1.996 0.001 0.05
NO 1.158 0.001 0.08
O2 1.219 0.001 0.09
H2O2 1.897 0.002 0.08
F2 1.416 0.003 0.20
CO2 1.172 0.002 0.16
Na2 3.086 0.001 0.04
Si2 2.287 0.003 0.12
P2 1.907 0.003 0.18
S2 1.911 0.002 0.10
Cl2 2.007 0.003 0.13
NaCl 2.381 0.005 0.20
SiO 1.537 0.010 0.68
CS 1.546 0.001 0.06
SO 1.504 0.002 0.13
ClO 1.582 0.003 0.20
ClF 1.655 0.005 0.27
Si2H6 3.200 0.010 0.33
CH3Cl 1.094 0.001 0.10
CH3SH 1.096 0.001 0.09
HOCl 1.711 0.003 0.17
SO2 1.455 0.002 0.13
#np.mean 0.003 N/A N/A
#np.std 0.004 N/A N/A
#np.max 0.028:(LiF) N/A N/A
#np.min 0.001:(N2) N/A N/A

NWCHEM

This is the reference data calculated with gpaw/test/big/g2_1/pbe_nwchem_def2_qzvppd.agts.py. Gaussian reference results from http://jcp.aip.org/resource/1/jcpsa6/v122/i23/p234102_s1

See gpaw/test/big/g2_1/pbe_nwchem_def2_qzvppd_analyse.py and gpaw/test/big/g2_1/pbe_nwchem_def2_qzvppd_opt_analyse.py for NWCHEM calculated results.

Relaxed geometries

Atomization energies on relaxed geometries vs Gaussian.

#molecule Ea error % error
LiH 2.318 -0.002 -0.10
BeH 2.406 -0.005 -0.23
CH 3.673 -0.004 -0.10
CH2_s3B1d 8.437 -0.002 -0.02
CH2_s1A1d 7.761 -0.006 -0.07
CH3 13.442 -0.005 -0.04
CH4 18.214 -0.007 -0.04
NH 3.840 -0.002 -0.05
NH2 8.186 -0.005 -0.07
NH3 13.101 -0.008 -0.06
OH 4.769 -0.005 -0.11
H2O 10.165 -0.004 -0.04
HF 6.164 -0.003 -0.04
SiH2_s1A1d 6.420 0.002 0.03
SiH2_s3B1d 5.716 0.001 0.02
SiH3 9.654 0.002 0.02
SiH4 13.604 0.001 0.01
PH2 6.707 0.003 0.05
PH3 10.382 0.005 0.05
SH2 7.904 0.003 0.04
HCl 4.620 0.002 0.05
Li2 0.868 -0.004 -0.41
LiF 6.010 -0.018 -0.30
C2H2 17.988 -0.013 -0.07
C2H4 24.785 -0.015 -0.06
C2H6 31.081 -0.015 -0.05
CN 8.563 -0.010 -0.12
HCN 14.148 -0.011 -0.08
CO 11.659 -0.010 -0.08
HCO 12.801 -0.013 -0.10
H2CO 16.736 -0.015 -0.09
CH3OH 22.553 -0.014 -0.06
N2 10.565 -0.011 -0.11
N2H4 19.655 -0.019 -0.10
NO 7.462 -0.018 -0.25
O2 6.232 -0.013 -0.20
H2O2 12.241 -0.013 -0.11
F2 2.288 -0.010 -0.45
CO2 18.043 -0.018 -0.10
Na2 0.765 -0.020 -2.59
Si2 3.530 -0.000 -0.01
P2 5.281 0.004 0.07
S2 5.001 0.005 0.11
Cl2 2.851 -0.003 -0.10
NaCl 4.092 -0.006 -0.14
SiO 8.519 -0.006 -0.08
CS 7.787 -0.001 -0.01
SO 6.127 -0.001 -0.01
ClO 3.530 -0.004 -0.11
ClF 3.137 -0.007 -0.23
Si2H6 22.569 0.002 0.01
CH3Cl 17.346 -0.009 -0.05
CH3SH 20.746 -0.008 -0.04
HOCl 7.611 -0.008 -0.11
SO2 12.178 0.006 0.05
#np.mean -0.006 N/A N/A
#np.std 0.007 N/A N/A
#np.max 0.020:(Na2) N/A N/A
#np.min 0.000:(Si2) N/A N/A

Optimized distance between the first and last atom in the given molecule vs Gaussian.

#molecule R error % error
LiH 1.605 0.001 0.09
BeH 1.355 0.002 0.13
CH 1.136 -0.000 -0.02
HCl 1.288 0.000 0.03
Li2 2.727 -0.001 -0.05
LiF 1.577 0.002 0.15
CN 1.173 -0.001 -0.05
CO 1.135 0.000 0.03
N2 1.102 0.000 0.00
O2 1.218 -0.000 -0.02
F2 1.413 0.000 0.02
Na2 3.084 0.008 0.27
Cl2 2.004 0.000 0.01
ClO 1.579 0.002 0.11
ClF 1.650 -0.000 -0.00
#np.mean 0.001 N/A N/A
#np.std 0.002 N/A N/A
#np.max 0.008:(Na2) N/A N/A
#np.min 0.000:(N2) N/A N/A