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

See: gpaw/test/big/g2_1/g21gpaw.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

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

Gaussian reference results from http://jcp.aip.org/resource/1/jcpsa6/v122/i23/p234102_s1

See gpaw/test/big/g2_1/g21nwchem.py.

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