National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for rLiNa

Species with coordinate rLiNa

Species	Name
NaLi	lithium sodium

The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.

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rms differences (calculated - experiment) in Å

Methods with predefined basis sets

semi-empirical	PM3	2 0.109
	PM6	1 1.297
composite	G2	2 0.110
	G3	2 0.110
	G3B3	2 0.007
	G3MP2	1 0.110
	G4	1 0.055
	CBS-Q	2 0.110

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rms differences (calculated - experiment) in Å

Methods with standard basis sets

		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	aug-cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	2 0.393	2 0.147	2 0.147	2 0.110	2 0.110	2 0.110	2 0.115	2 0.112	2 0.112	2 0.105	2 0.112	1 0.113	2 0.118	2 0.110	2 0.110	2 0.115	2 0.110	2 0.110	1 0.111	1 0.077	1 0.114	2 0.110
density functional	LSDA	1 0.464	2 0.021	2 0.028	1 0.029	1 0.036	2 0.036	2 0.034	1 0.036	2 0.036	2 0.055			2 0.046	2 0.042		2 0.051			1 0.041
	BLYP	2 0.434	2 0.031	2 0.035	2 0.007	3 0.035	2 0.002	2 0.001	2 0.014	2 0.014	2 0.004	1 0.003	1 0.019	2 0.002	2 0.005		1 0.006	1 0.001		1 0.010		1 0.006	1 0.000
	B1B95	2 0.437	1 0.063	2 0.065	2 0.014	2 0.012	2 0.012	2 0.014	2 0.015	2 0.015	1 0.008	1 0.011	1 0.024	2 0.014	2 0.014		1 0.013	2 0.045		1 0.015		1 0.012	1 0.011
	B3LYP	2 0.438	2 0.026	2 0.031	2 0.001	2 0.007	2 0.007	2 0.005	2 0.002	2 0.002	2 0.005	1 0.005	1 0.007	2 0.008	2 0.004	2 0.011	2 0.010	2 0.008	2 0.007	1 0.002	1 0.029	1 0.010	1 0.007
	B3LYPultrafine		1 0.025			2 0.007	1 0.007	1 0.005	1 0.002		1 0.006	1 0.005	1 0.007	1 0.008	1 0.005		1 0.010	1 0.054		1 0.002		1 0.010	1 0.007
	B3PW91	2 0.415	2 0.092	2 0.094	2 0.046	2 0.043	2 0.043	2 0.045	2 0.045	2 0.045	2 0.036	1 0.040	1 0.050	2 0.042	2 0.041		1 0.040	1 0.038		1 0.041		1 0.040	1 0.038
	mPW1PW91	2 0.418	2 0.087	2 0.090	2 0.045	2 0.042	2 0.042	2 0.044	2 0.045	2 0.045	2 0.036	1 0.040	1 0.049	2 0.042	2 0.041		1 0.041	2 0.039	2 0.038	1 0.041		1 0.040	1 0.038
	M06-2X	1 0.480	1 0.047	2 0.047	1 0.048	1 0.051	1 0.053	1 0.051	1 0.055	1 0.055	1 0.062	1 0.064	1 0.041	1 0.047	1 0.053		1 0.049	1 0.058		1 0.055		1 0.050	1 0.058
	PBEPBE	2 0.426	2 0.063	2 0.066	2 0.031	2 0.025	2 0.025	2 0.027	2 0.035	2 0.035	2 0.023	1 0.026	1 0.039	2 0.026	2 0.028		1 0.023	1 0.022		1 0.030	1 0.005	1 0.023	1 0.023
	PBEPBEultrafine		1 0.062			1 0.025	1 0.025	1 0.027	1 0.034		1 0.022	1 0.026	1 0.039	1 0.025	1 0.027		1 0.023	1 0.022		1 0.030		1 0.023	1 0.023
	PBE1PBE	1 0.425	1 0.073	1 0.073	1 0.035	1 0.032	1 0.031	1 0.033	1 0.035	1 0.035	1 0.027	1 0.031	1 0.039	1 0.031	1 0.030		1 0.030	1 0.028		1 0.032		1 0.030	1 0.028
	HSEh1PBE	1 0.426	2 0.071	1 0.074	1 0.038	2 0.035	1 0.035	1 0.036	1 0.038	1 0.038	1 0.030	1 0.033	1 0.042	1 0.034	2 0.033		1 0.033	1 0.031		1 0.035		1 0.033	1 0.031
	TPSSh	1 0.404	1 0.100	1 0.103	1 0.075	1 0.092	1 0.074	1 0.093	1 0.075	1 0.075	2 0.080	1 0.072	1 0.079	1 0.070	1 0.090	1 0.067	1 0.069	1 0.067	1 0.067	1 0.070		1 0.069	1 0.068
	wB97X-D	1 0.433	1 0.114	2 0.114	1 0.000	2 0.040	1 0.001	2 0.040	1 0.009	2 0.039	1 0.015	1 0.013	2 0.043	2 0.040	2 0.039	1 0.013	1 0.002	2 0.038	1 0.011	1 0.006		1 0.002	1 0.006
	B97D3	1 0.392	2 0.137	1 0.138	1 0.099	2 0.093	1 0.094	2 0.095	1 0.098	2 0.098	1 0.087	2 0.094	2 0.110	1 0.091	2 0.094	1 0.085	1 0.090	2 0.091	1 0.087	1 0.096		1 0.089	1 0.093
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	aug-cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	2 0.403	2 0.137	2 0.126	2 0.106	4 0.095	2 0.089	2 0.093	3 0.086	2 0.081	2 0.085	1 0.088	2 0.099	2 0.106	2 0.085	2 0.083	2 0.104	3 0.090	2 0.084		2 0.056	1 0.103	1 0.085
	MP2=FULL	2 0.427	2 0.135	2 0.119	2 0.103	3 0.084	2 0.079	2 0.082	2 0.052	2 0.052	2 0.067	1 0.020	1 0.085	2 0.093	3 0.049	2 0.052	2 0.078	3 0.015	2 0.038		1 0.014	1 0.078	1 0.023
	MP3					2 0.074		1 0.091												1 0.073
	MP3=FULL					1 0.086		1 0.087												1 0.018
	MP4		2 0.112			2 0.069	2 0.069	2 0.072						2 0.085	1 0.069					1 0.069
	MP4=FULL																			1 0.014
	B2PLYP	1 0.432	1 0.056	1 0.055	1 0.032	2 0.023	1 0.023	1 0.025	1 0.024	1 0.024	1 0.021	1 0.022	1 0.033	1 0.027	2 0.049		1 0.026	1 0.020		1 0.022		1 0.026	1 0.020
	B2PLYP=FULL	1 0.440	1 0.056	1 0.054	1 0.031	1 0.020	1 0.020	1 0.022	1 0.014	1 0.014	1 0.028	1 0.001	1 0.029	1 0.021	1 0.002		1 0.016	1 0.003		1 0.002		1 0.016	1 0.001
	B2PLYP=FULLultrafine	1 0.440	1 0.056	1 0.054	1 0.031	1 0.020	1 0.020	1 0.022	1 0.014	1 0.014	1 0.028	1 0.001	1 0.029	1 0.021	1 0.002		1 0.016	1 0.003		1 0.002		1 0.016	1 0.001
Configuration interaction	CID		2 0.102	2 0.089	2 0.078	2 0.061			2 0.049			1 0.067		1 0.079	1 0.063					1 0.063		1 0.078	1 0.063
	CISD		2 0.110	2 0.094	2 0.088	2 0.064			2 0.051			1 0.066		1 0.079	1 0.061					1 0.061		1 0.079	1 0.062
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	aug-cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD	2 0.426	2 0.110	2 0.095	2 0.088	2 0.064	2 0.064	2 0.067	2 0.051	2 0.051	2 0.061	1 0.066	1 0.079	2 0.079	2 0.061		1 0.079	1 0.062		1 0.061		1 0.079	1 0.062
	QCISD(T)					2 0.064	2 0.064	2 0.067	2 0.052	2 0.052	2 0.061	1 0.065	1 0.079	2 0.079	2 0.062		2 0.079	2 0.062		1 0.061		1 0.079	1 0.062
	QCISD(T)=FULL					1 0.056		1 0.059				1 0.004		1 0.065	1 0.007	1 0.081	1 0.052	1 0.011	1 0.063	1 0.012		1 0.052	1 0.005
Coupled Cluster	CCD	2 0.435	2 0.102	2 0.089	2 0.078	3 0.070	2 0.061	2 0.064	2 0.049	2 0.049	2 0.062	1 0.067	1 0.064	2 0.078	2 0.063		1 0.079	1 0.063		1 0.063		1 0.078	1 0.063
	CCSD					2 0.064	2 0.064	2 0.067	2 0.051	2 0.051	2 0.061	1 0.066	1 0.079	2 0.079	2 0.062	1 0.061	2 0.079	2 0.062	1 0.061	1 0.061		1 0.079	1 0.062
	CCSD=FULL					1 0.056					1 0.104	1 0.009	1 0.071	1 0.066	1 0.009	1 0.076	1 0.053	1 0.007	1 0.060	1 0.016		1 0.053	1 0.001
	CCSD(T)		1 0.111			2 0.064	2 0.064	2 0.067	2 0.052	2 0.052	2 0.061	1 0.065	1 0.079	2 0.079	2 0.062	1 0.061	2 0.079	2 0.062	2 0.060	1 0.061		1 0.079	1 0.062
	CCSD(T)=FULL					2 0.056						1 0.004	1 0.071	2 0.066	2 0.007	1 0.081	2 0.052	2 0.011	1 0.063	1 0.012		1 0.052	1 0.004
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	aug-cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ

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rms differences (calculated - experiment) in Å

Methods with effective core potentials (select basis sets)

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	2 0.182	2 0.164	2 0.118	2 0.116	2 0.181	2 0.118			2 0.116
density functional	BLYP									1 0.017
	B1B95	2 0.162	1 0.144							1 0.023
	B3LYP	2 0.157	2 0.139	2 0.076	2 0.073	2 0.131	2 0.000			2 0.043
	B3LYPultrafine									1 0.005
	B3PW91									1 0.049
	mPW1PW91									1 0.049
	M06-2X									1 0.046
	PBEPBE									2 0.060
	PBEPBEultrafine									1 0.037
	PBE1PBE									1 0.039
	HSEh1PBE									1 0.042
	TPSSh									1 0.078
	wB97X-D	1 0.085	1 0.062	1 0.004	1 0.002	1 0.095	1 0.002			1 0.006
	B97D3									1 0.107
Moller Plesset perturbation	MP2	2 0.206	2 0.148	2 0.110	2 0.085	2 0.188	2 0.108			2 0.103
	MP2=FULL									1 0.046
	B2PLYP									1 0.031
	B2PLYP=FULL									1 0.015
	B2PLYP=FULLultrafine									1 0.015
Configuration interaction	CID									1 0.075
	CISD									1 0.076
Quadratic configuration interaction	QCISD									1 0.076
	QCISD(T)									1 0.076
	QCISD(T)=FULL									1 0.036
Coupled Cluster	CCD									1 0.075
	CCSD									1 0.076
	CCSD=FULL									1 0.037
	CCSD(T)									1 0.076
	CCSD(T)=FULL									1 0.036

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.