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 aCNN

Species with coordinate aCNN

Species	Name
C3H4N2	1H-Pyrazole
C2H3N3	1H-1,2,4-Triazole
C2H2N2S	1,3,4-Thiadiazole
C4H4N2	Pyridazine
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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	5.06	3.16	3.16	3.46	3.66	3.66		3.66	3.66	3.66	3.56	6.06	3.66	3.56	3.66	3.56	3.66
density functional	LSDA	11.02	1.02	1.02	2.72	0.52	0.92	0.42	0.12	0.82	2.72			1.62	1.02	0.52
	BLYP	8.36	4.06	6.02	3.66	3.76	3.96	3.86	6.52	3.86	3.86			4.06	3.76	3.86
	B1B95	6.76	3.66	3.66	3.76	3.96	3.96	3.86	3.96	3.86	3.96			3.96	3.86	3.86
	B3LYP	6.96	3.66	3.66	3.66	3.86	3.86	3.76	3.76		3.86	3.76	5.86	3.96	3.76		3.76
	B3LYPultrafine					3.86		0.22							4.44		3.56
	B3PW91		3.66	3.66	3.76	3.96	3.96	6.62	3.86		3.86			3.96	3.86	3.86
	mPW1PW91		3.66		3.76	3.96	3.96	3.86	3.86	3.86	3.86			3.96		3.86
	M06-2X			3.46		5.96
	PBEPBE		3.96			4.06	4.06	3.96	3.96	3.96	4.06			4.06	3.96
	PBEPBEultrafine					3.86
	PBE1PBE					3.96
	HSEh1PBE		5.76			5.54		5.86							5.86
	TPSSh					3.86		3.76			3.96				3.76
	wB97X-D			3.56		3.96		3.86		3.86			3.86	3.86	3.86		3.86
	B97D3		3.76			4.06		3.86		3.96		3.86	3.96		3.86		3.86
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2		4.76	4.76	3.76	4.16	4.36	3.76	4.16	4.46	4.36		6.06	4.56	0.22
	MP2=FULL					4.36	6.92	6.82	4.36
	MP3					4.06		3.76
	MP3=FULL					3.76		4.44
	B2PLYP					5.54									4.64
	B2PLYP=FULLultrafine					0.42
Configuration interaction	CID					6.42
	CISD					6.42
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		5.72			6.52				4.64
Coupled Cluster	CCD					6.62
		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	aug-cc-pVDZ	aug-cc-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	3.56	3.76	3.46	3.66	3.46	3.46			3.66
density functional	B1B95	3.86	4.06
	B3LYP	3.76	3.96	3.66	3.86	3.66	4.34			3.76
	PBEPBE									3.86
Moller Plesset perturbation	MP2	4.16	4.66	4.16	4.56	3.96	3.96			4.06

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.