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 rNAs

Species with coordinate rNAs

Species	Name
AsN	Arsenic mononitride
NaS	Sodium sulfide

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 0.205
	PM6	2 0.606
composite	G2	2 0.067
	G3	2 0.068
	G3B3	2 0.020
	G4	1 0.017
	CBS-Q	2 0.066

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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-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	2 0.197	2 0.051	2 0.023	2 0.055	2 0.039	2 0.039	2 0.046	2 0.044	2 0.044	2 0.037		2 0.045	2 0.040	2 0.041	2 0.042	2 0.043	2 0.042	2 0.042	1 0.036	2 0.042
	ROHF		1 0.069	1 0.026	1 0.074	1 0.032	1 0.032	1 0.040	1 0.038	1 0.038			1 0.044	1 0.034	1 0.032	1 0.032	1 0.044	1 0.035	1 0.032	1 0.035
density functional	LSDA	2 0.203		2 0.033	2 0.023	2 0.017	2 0.017	2 0.012	2 0.015	2 0.015	2 0.033		2 0.011	2 0.016	2 0.018		2 0.017	2 0.020		1 0.027
	BLYP	2 0.176	2 0.053	2 0.039	2 0.059	3 0.027	2 0.026	2 0.032	2 0.032	2 0.032	2 0.015		2 0.034	2 0.027	2 0.026			1 0.033
	B1B95	2 0.190		2 0.012	2 0.033	2 0.010	2 0.010	2 0.019	2 0.016	2 0.016	2 0.012		2 0.018	2 0.011	2 0.014		1 0.010	1 0.018		1 0.045
	B3LYP	2 0.186	2 0.036	2 0.021	2 0.040	2 0.009	2 0.009	2 0.018	2 0.016	2 0.016	2 0.005		2 0.019	2 0.009	2 0.011	2 0.010	2 0.013	2 0.012	2 0.011	1 0.015
	B3LYPultrafine		1 0.038			2 0.008	1 0.011	1 0.023	1 0.021				1 0.025	2 0.008	2 0.011		2 0.013	2 0.011		1 0.014
	B3PW91	2 0.187	2 0.045	2 0.020	2 0.042	2 0.012	2 0.012	2 0.020	2 0.017	2 0.017	2 0.007		2 0.022	2 0.014	2 0.015					1 0.017
	mPW1PW91	2 0.190	2 0.039	2 0.015	2 0.038	2 0.010	2 0.010	2 0.019	2 0.016	2 0.016	2 0.010		2 0.019	2 0.012	2 0.014		2 0.014	2 0.014		1 0.011
	M06-2X	2 0.198	2 0.024	3 0.015	2 0.023	2 0.011	2 0.011	2 0.016	2 0.013	2 0.013	2 0.018	2 0.015	2 0.012	2 0.010	2 0.013		2 0.009	2 0.012		1 0.003
	PBEPBE	2 0.181	2 0.051	2 0.035	2 0.053	2 0.018	2 0.018	2 0.023	2 0.021	2 0.021	2 0.007		2 0.025	2 0.021	2 0.016		2 0.022	2 0.017		1 0.021
	PBEPBEultrafine		1 0.052			2 0.018	1 0.020	1 0.031	1 0.028				1 0.033	2 0.020	2 0.016		2 0.022	2 0.016		1 0.021
	PBE1PBE	2 0.191		2 0.015	2 0.035	2 0.008	2 0.008	2 0.017	2 0.014	2 0.014	2 0.011		2 0.016	2 0.009	2 0.012		2 0.011	2 0.012		1 0.008
	HSEh1PBE	2 0.191	2 0.036	2 0.016	2 0.037	2 0.008	2 0.008	2 0.017	2 0.015	2 0.015	2 0.010		2 0.017	2 0.010	2 0.012		2 0.012	2 0.012		1 0.009
	TPSSh		1 0.057	1 0.013	1 0.058	2 0.014	1 0.020	2 0.022	1 0.025		1 0.006		1 0.032	1 0.024	2 0.016		1 0.027	1 0.021		1 0.021
	wB97X-D			2 0.019		2 0.019		2 0.028		2 0.026			2 0.026	2 0.028	2 0.024			2 0.024
	B97D3		2 0.054			2 0.021		2 0.023		2 0.023		2 0.018	2 0.050		2 0.021			2 0.039			2 0.038
		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-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2	2 0.197	2 0.119	2 0.091	2 0.126	3 0.056	2 0.051	2 0.045	2 0.057	2 0.044	2 0.040		2 0.049	2 0.058	2 0.042	2 0.037	2 0.067	2 0.047	2 0.039	1 0.048
	MP2=FULL	2 0.198	2 0.119	2 0.091	2 0.125	2 0.046	2 0.046	2 0.040	2 0.036	2 0.036	2 0.028		2 0.047	2 0.057	2 0.034	2 0.020	2 0.060	2 0.027	2 0.047	1 0.014
	ROMP2	1 0.262		1 0.022	1 0.091	1 0.023	1 0.023	1 0.033	1 0.019	1 0.019	1 0.025		1 0.044	1 0.042	1 0.039		1 0.063			1 0.048
	MP3					2 0.018		2 0.026					1 0.044	1 0.042	1 0.038					1 0.046
	MP3=FULL					2 0.023		2 0.033					1 0.040	1 0.041	1 0.027					1 0.012
	MP4		2 0.137			2 0.063				2 0.060			2 0.069	2 0.072	2 0.057		2 0.083	2 0.060		1 0.049
	MP4=FULL		2 0.136			2 0.059				2 0.055				2 0.070	2 0.048		2 0.075	2 0.041
	B2PLYP	1 0.259	1 0.050	1 0.001	1 0.058	1 0.012	1 0.012	1 0.023	1 0.017	1 0.017	1 0.003		1 0.028	1 0.018	1 0.018		1 0.030	1 0.022		1 0.022
	B2PLYP=FULL	1 0.260	1 0.050	1 0.002	1 0.058	1 0.011	1 0.011	1 0.021	1 0.014	1 0.014	1 0.003		1 0.026	1 0.018	1 0.015		1 0.024	1 0.012		1 0.011
	B2PLYP=FULLultrafine					2 0.019								2 0.023	2 0.015			2 0.013
Configuration interaction	CID		2 0.068	2 0.023	2 0.071	2 0.017			2 0.017
	CISD		2 0.071	2 0.026	2 0.074	2 0.017			2 0.017											1 0.042
		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-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		2 0.080	2 0.041	2 0.083	2 0.021	2 0.021	2 0.026	2 0.015	2 0.015	2 0.017		2 0.034	2 0.033	2 0.027		2 0.047	2 0.032		1 0.045
	QCISD(T)					2 0.029							2 0.038	2 0.039	2 0.030		2 0.054	2 0.036		1 0.049
	QCISD(T)=FULL					1 0.025		1 0.034						1 0.046	1 0.029	1 0.010	1 0.054	1 0.015	1 0.074	1 0.013
	QCISD(TQ)					1 0.027		1 0.038						1 0.047	1 0.040	1 0.039	1 0.069	1 0.049	1 0.042	1 0.049
	QCISD(TQ)=FULL					1 0.025		1 0.034						1 0.046	1 0.029	1 0.010	1 0.054	1 0.015		1 0.014
Coupled Cluster	CCD		2 0.075	2 0.035	2 0.077	2 0.017	2 0.017	2 0.023	2 0.012	2 0.012	2 0.016		2 0.032	2 0.030	2 0.027		2 0.045	2 0.032		1 0.044
	CCSD					2 0.020					1 0.024		2 0.034	2 0.032	2 0.027	2 0.027	2 0.047	2 0.031	2 0.029	1 0.045
	CCSD=FULL					2 0.017					1 0.006		2 0.031	2 0.032	2 0.020	2 0.015	2 0.036	2 0.012	1 0.075	1 0.011
	CCSD(T)					2 0.028							2 0.038	2 0.039	2 0.030	2 0.027	2 0.053	2 0.036	2 0.030	1 0.049
	CCSD(T)=FULL					2 0.024							2 0.036	2 0.038	2 0.021	2 0.007	2 0.043	2 0.011	2 0.053
		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-pV(T+d)Z	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 0.100	1 0.083	2 0.060	1 0.038	2 0.076	2 0.046			2 0.053
density functional	B3LYP	2 0.098	1 0.083	2 0.065	1 0.044	2 0.083	2 0.035			2 0.007
	PBEPBE									2 0.008
Moller Plesset perturbation	MP2	2 0.163	1 0.078	2 0.142	1 0.027	2 0.154	2 0.129			2 0.033

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.