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 aCNC

Species with coordinate aCNC

Species	Name
C4H4N2O2	Uracil
C3H7NO	dimethylformamide
N(CH3)3	Trimethylamine
C4H5N	Pyrrole
C5H5N	Pyridine
C5H11N	Piperidine
HCONHCH3	N-methylformamide
C4H9N	Pyrrolidine
CH3NHCH3	Dimethylamine
C2H5N	Aziridine
C3H4N2	1H-Imidazole
C3H3NO	Oxazole
C2H3N3	1H-1,2,4-Triazole
C4H4N2	Pyrazine
NH2CN	cyanamide
C3H7N	Azetidine
C2H6N2O2	Dimethylnitroamine

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

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rms differences (calculated - experiment) in degrees

Methods with predefined basis sets

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rms differences (calculated - experiment) in degrees

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	Sadlej_pVTZ	daug-cc-pVTZ
hartree fock	HF	4.114	2.517	2.517	3.318	2.119	2.218	1.65	2.418	2.418	2.218	2.613	4.619	2.218	2.317	1.66	2.418	2.318	2.03	0.85	2.319
density functional	LSDA	8.71	1.94	1.42	4.02	3.27	3.15	2.85	3.44	3.54	3.24		0.31	3.15	3.05		2.65	0.73
	BLYP	5.314	2.616	1.614	2.118	2.119	2.318	2.318	1.215	2.418	2.318	0.01	0.63	2.418	2.318		2.313	0.72
	B1B95	4.417	1.616	1.616	2.217	1.918	2.018	2.018	2.118	2.118	1.918	0.11	0.13	2.018	1.918		1.918	1.211
	B3LYP	4.714	2.216	2.016	2.218	2.118	2.118	2.118	2.218	1.88	2.119	2.312	4.619	2.218	2.118	2.33	1.213	2.217		0.55
	B3LYPultrafine		1.53			2.118	0.03	1.010	0.13		0.11	0.01	0.43	0.13	1.114		0.43	2.318
	B3PW91	2.57	1.716	1.716	2.218	2.018	2.118	1.215	2.118	1.88	2.018	0.11	0.23	2.118	2.018		2.113	0.66
	mPW1PW91	2.57	1.616	1.99	2.218	2.017	2.117	2.017	2.117	2.118	2.018	0.11	0.13	2.117	1.215		2.014	0.13
	M06-2X	0.83	1.83	1.517	1.33	4.718	0.63	0.33	0.53	0.53	0.37	0.62	0.33	0.53	0.27		0.33	0.27
	PBEPBE	3.07	2.416	2.46	1.97	2.218	2.318	2.218	2.318	2.318	2.218	0.21	0.23	2.615	2.218		0.33	0.48		0.85
	PBEPBEultrafine		1.33			2.215	0.33	0.33	0.23		0.31	0.21	0.23	0.33	0.23		0.33	0.33
	PBE1PBE	0.93	1.53	1.53	1.13	2.018	0.33	0.13	0.23	0.23	0.33	0.11	0.13	0.33	0.13		0.23	0.13
	HSEh1PBE	0.93	4.916	1.63	1.13	4.718	0.33	4.718	0.23	0.23	0.33	0.11	0.13	0.33	4.718		0.23	0.13
	TPSSh	0.51	1.43	1.43	1.03	2.019	0.23	2.119	0.23	0.11	2.017	0.11	0.13	0.33	2.119		0.23	0.23
	wB97X-D	0.52	1.02	2.217	0.02	2.119	0.22	2.216	0.12	2.219	0.12	0.01	2.316	2.216	2.216		0.22	2.316
	B97D3	0.41	2.416	0.11	0.11	2.317	0.21	2.318	0.21	2.318	0.31	2.416	2.418	0.31	2.318		0.41	2.315			1.51
		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	Sadlej_pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	4.34	2.816	2.816	2.217	4.519	2.618	2.218	4.619	2.918	2.518	0.51	4.619	2.818	1.217		1.413	5.412		1.45
	MP2=FULL	4.34	1.614	1.99	1.610	2.418	1.215	1.215	2.818	1.68	1.311	0.41	0.53	1.515	1.216		1.66	0.78		1.45
	MP3					2.518		2.018				0.01	0.53	0.53	0.33
	MP3=FULL		0.92	0.92	0.02	2.019	0.12	2.314	0.22	0.52	0.42	0.01	0.53	0.53	0.32		0.32	0.12
	MP4	3.81	1.98			1.77				2.05	1.31		0.63	0.61	0.22		0.22	0.11
	MP4=FULL		0.81			0.11				0.41		0.21		0.61	0.21		0.01	0.11
	B2PLYP	0.93	1.53	1.53	1.23	4.718	0.23	0.13	0.23	0.23	0.37	0.11	0.13	0.33	2.314		0.23	0.58
	B2PLYP=FULL	0.93	1.53	1.53	1.23	0.23	0.33	0.23	0.23	0.23	0.33	0.11	0.13	0.33	0.13		0.23	0.23
	B2PLYP=FULLultrafine	0.42	1.02	1.02	0.12	3.26	0.32	0.12	0.22	0.22	0.22	0.11	0.12	0.93	0.63		0.22	0.22
Configuration interaction	CID		2.08	2.29	2.59	1.015	0.32	0.42	1.39		0.61	0.11		0.13	0.11
	CISD		1.810	2.29	2.59	1.015	0.34	0.42	1.39		0.71	0.11		0.13	0.11
		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	Sadlej_pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD	3.71	1.514	1.89	1.79	1.115	1.312	1.311	1.115	0.713	0.58	0.01	0.53	1.412	0.58		0.13	0.26
	QCISD(T)					21.95				1.51			0.63	0.82	0.22		0.41	0.01
	QCISD(T)=FULL							0.01
Coupled Cluster	CCD	3.81	1.89	1.89	1.69	1.017	1.310	1.49	1.310	0.64	0.64	0.01	0.53	1.412	0.74		0.23	0.12
	CCSD					0.28	0.11	0.01	0.01	0.01	0.36	0.01	0.53	0.53	0.37		0.22	0.25
	CCSD=FULL					0.27					0.46	0.01	0.43	0.53	0.37		0.13	0.27
	CCSD(T)					0.84	0.52			1.51	0.01	0.11	0.63	0.82	0.22		0.41	0.11
	CCSD(T)=FULL					0.82							0.63	0.61	0.21		0.41
		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	Sadlej_pVTZ	daug-cc-pVTZ

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rms differences (calculated - experiment) in degrees

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	2.417	2.418	2.417	2.418	3.017	3.017			2.319
density functional	BLYP									0.11
	B1B95	1.912	2.311							0.11
	B3LYP	1.817	2.218	1.917	2.318	2.017	2.016			2.319
	B3LYPultrafine									0.01
	B3PW91									0.11
	mPW1PW91									0.11
	M06-2X									0.11
	PBEPBE									2.219
	PBEPBEultrafine									0.21
	PBE1PBE									0.21
	HSEh1PBE									0.21
	TPSSh									0.11
	wB97X-D	0.12	0.22	0.12	0.12	0.12	0.12			0.01
	B97D3									0.21
Moller Plesset perturbation	MP2	2.117	2.918	2.317	3.018	2.017	2.017			2.219
	MP2=FULL									0.41
	MP3									0.01
	MP3=FULL									0.01
	MP4									0.11
	B2PLYP									0.11
	B2PLYP=FULL									0.11
	B2PLYP=FULLultrafine									0.11
Configuration interaction	CID									0.11
	CISD									0.11
Quadratic configuration interaction	QCISD									0.11
	QCISD(T)									0.01
	QCISD(T)=FULL									0.01
Coupled Cluster	CCD									0.01
	CCSD=FULL									0.11
	CCSD(T)									0.01
	CCSD(T)=FULL									0.01

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.