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 aCCN

Species with coordinate aCCN

Species	Name
H2NCH2COOH	Glycine
CH3CH(NH2)COOH	Alanine
CH3CONH2	Acetamide
CH3CSNH2	Ethanethioamide
C4H4N2O2	Uracil
CH3CH2NH2	Ethylamine
C2H5CN	ethyl cyanide
C2H8N2	Ethylenediamine
CH3CHNOH	Acetaldoxime
C3H2N2	Malononitrile
C4H5N	Pyrrole
C4H4N2	Succinonitrile
C5H5N	Pyridine
C5H11N	Piperidine
C4H9N	Pyrrolidine
C3H4N2	1H-Pyrazole
C3H3NO	Isoxazole
C3H4N2	1H-Imidazole
C2H2N2O	Furazan
C3H3NO	Oxazole
C4H4N2	Pyridazine
C4H4N2	1,3-Diazine
C4H4N2	Pyrazine
CH(CN)3	tricyanomethane
C2N2	Cyanogen
C2N2+	Cyanogen cation
C4H5N	(E)-2-Butenenitrile
C4H5NO	Isoxazole, 5-methyl-
C4H5NO	3-Methylisoxazole
C2H3NO	Nitrosoethylene

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	cc-pV(T+d)Z	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	1.740	1.542	1.542	1.643	1.644	1.643	1.012	1.743	1.643	1.643	1.742	1.744	1.743	1.639	0.87	1.643	1.742	0.96	0.31	0.32	0.95	1.739
density functional	LSDA	0.46	0.59	0.58	0.56	0.77	0.79	0.89	0.87	0.79	0.79		0.03	0.79	0.89		0.89	0.03		0.31
	BLYP	1.837	1.940	2.130	1.743	1.944	1.743	1.742	2.031	1.743	1.743	0.910	1.013	1.843	1.742		1.742	0.912		0.51		0.45	0.55
	B1B95	2.040	1.841	1.841	1.643	1.743	1.743	1.743	1.743	1.743	1.643	0.910	0.913	1.743	1.643		1.643	2.024		0.51		0.44	0.45
	B3LYP	1.939	1.740	1.740	1.643	1.743	1.743	1.743	1.743	2.020	1.744	1.237	1.843	1.743	1.743	0.26	1.924	1.741	0.26	0.51	0.32	0.25	0.35
	B3LYPultrafine		1.613			1.141	1.013	0.827	0.913		1.010	0.910	0.913	1.013	1.738		0.813	1.743		0.61		0.25	0.35
	B3PW91	1.715	1.740	1.740	1.643	1.743	1.743	1.931	1.741	2.020	1.743	0.910	0.913	1.743	1.743		1.742	1.415		0.41		0.35	0.35
	mPW1PW91	2.417	1.740	2.026	1.542	1.640	1.640	1.640	1.640	1.743	1.643	0.910	0.913	1.640	1.827		1.743	0.913		0.41		0.45	0.45
	M06-2X	1.813	1.413	1.641	1.113	1.843	1.013	0.913	1.013	1.013	1.416	1.19	0.913	1.013	1.416		1.013	1.416		0.91		0.65	0.55
	PBEPBE	1.915	1.940	2.518	2.318	1.843	1.743	1.743	1.843	1.743	5.443	0.912	0.913	1.843	1.743		2.218	2.418		0.41	1.02	0.25	0.35
	PBEPBEultrafine		1.713			1.743	1.013	0.913	1.013		1.010	1.010	0.913	1.013	0.913		0.913	1.011		0.41		0.25	0.35
	PBE1PBE	1.813	1.513	1.513	1.113	1.743	1.013	0.813	0.913	0.913	0.913	1.010	0.913	0.913	0.913		0.913	0.913		0.41		0.45	0.45
	HSEh1PBE	1.813	1.840	1.513	1.113	1.940	1.013	1.843	0.913	0.913	0.913	1.010	0.913	1.013	1.843		0.913	0.913		0.41		0.45	0.45
	TPSSh	2.012	1.613	1.613	1.213	1.844	1.013	1.744	0.913	1.012	1.743	0.910	0.913	0.913	1.744	0.26	0.913	0.913	0.26	0.51		0.35	0.35
	wB97X-D	1.812	1.512	1.841	1.112	1.744	1.012	1.644	1.012	1.744	0.912	1.010	1.644	1.644	1.644	0.46	0.912	1.644	0.46	0.51		0.45	0.45
	B97D3	2.310	2.042	2.010	1.610	1.942	1.110	1.844	1.110	1.844	1.110	1.844	1.744	1.110	1.844	0.14	1.110	1.743	0.14	0.61		0.25	1.37
		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	cc-pV(T+d)Z	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	1.714	1.739	1.739	1.742	14.543	1.742	1.641	14.643	1.742	1.739	1.29	1.843	1.742	1.835	0.15	2.123	19.125	0.15	1.01	1.02	0.54	0.54
	MP2=FULL	1.714	2.026	2.025	1.925	1.742	1.930	1.830	1.641	2.119	2.120	1.29	1.112	2.027	1.932	0.05	1.012	1.415	0.05	1.11	0.92	0.54	0.54
	MP3					1.741		1.642				1.28	1.111	1.111	1.011					0.91		0.63	0.62
	MP3=FULL		1.610	1.610	1.210	1.743	1.110	1.931	1.210	1.210	1.010	1.28	1.111	1.111	0.911		1.110	1.110		0.91		0.71
	MP4		1.921	3.51		2.512				0.76		0.22	0.58	0.15	0.27		1.27	0.25		1.11			0.42
	MP4=FULL		2.18			1.010				1.39		1.17		1.28	1.09		1.09	1.18				0.91
	B2PLYP	1.813	1.613	1.613	1.213	1.941	1.013	0.813	1.013	1.013	1.416	0.910	0.913	1.013	1.932		0.913	1.416		0.71		0.35	0.35
	B2PLYP=FULL	1.813	1.613	1.613	1.213	1.013	1.013	0.813	1.013	1.013	0.913	0.910	0.913	1.013	0.913		0.913	0.913		0.71		0.35	0.35
	B2PLYP=FULLultrafine	1.912	1.712	1.712	1.312	1.319	1.012	0.812	1.012	1.012	0.912	0.910	1.012	1.19	1.09		0.912	1.09		0.71		0.35	0.35
Configuration interaction	CID		1.822	1.825	1.725	1.729	0.25	0.35	1.825	0.43		1.19		1.014	1.19					0.81		0.74	0.92
	CISD		1.822	1.825	1.725	1.729	0.25	0.35	1.825	0.43		1.19		1.014	1.19					0.81		0.74	0.92
		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	cc-pV(T+d)Z	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD	0.92	1.831	1.924	2.025	1.929	2.025	1.120	2.026	1.032	1.317	1.09	1.012	2.124	1.415		0.912	1.415		0.91		0.44	0.51
	QCISD(T)					2.516			1.110			0.14	1.013	1.110	0.912		1.09	0.911				0.44	0.23
	QCISD(T)=FULL					1.18		0.810				1.26		1.29	1.08	0.03	1.18	1.18				0.81
	QCISD(TQ)																0.02
Coupled Cluster	CCD	0.82	1.925	1.924	2.025	1.834	2.025	1.922	2.025	1.014	0.914	1.19	1.012	2.124	1.012		1.012	1.010		1.01		0.54	0.81
	CCSD					2.218	1.29	1.09	1.29	1.210	1.415	1.010	0.913	1.112	1.415	0.35	1.012	1.414		0.91		0.53	0.01
	CCSD=FULL					1.415					1.414	1.18	1.012	1.112	1.415		1.012	1.212		0.91		0.71
	CCSD(T)					2.215	1.19	1.06	1.29	1.46	0.46	1.26	1.012	1.210	0.912	0.14	1.18	0.05		0.91
	CCSD(T)=FULL					1.010						1.26	1.110	1.29	1.09		1.18	1.36
		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	cc-pV(T+d)Z	Sadlej_pVTZ	daug-cc-pVDZ	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	1.542	1.642	1.542	1.642	1.441	1.442			1.644
density functional	BLYP									1.110
	B1B95	1.634	1.732							1.010
	B3LYP	1.442	1.441	1.643	1.642	1.442	1.442			1.744
	B3LYPultrafine									1.010
	B3PW91									1.010
	mPW1PW91									1.010
	M06-2X									1.110
	PBEPBE									1.844
	PBEPBEultrafine									1.010
	PBE1PBE									1.010
	HSEh1PBE									1.010
	TPSSh									1.010
	wB97X-D	1.112	1.112	1.012	0.912	1.012	1.012			1.010
	B97D3									1.110
Moller Plesset perturbation	MP2	1.541	1.640	1.642	1.641	1.641	1.541			1.743
	MP2=FULL									1.29
	MP3									1.28
	MP3=FULL									1.28
	MP4									0.02
	MP4=FULL									1.35
	B2PLYP									1.010
	B2PLYP=FULL									1.010
	B2PLYP=FULLultrafine									1.010
Configuration interaction	CID									1.29
	CISD									1.19
Quadratic configuration interaction	QCISD									1.19
	QCISD(T)									1.09
	QCISD(T)=FULL									1.18
Coupled Cluster	CCD									1.29
	CCSD									1.37
	CCSD=FULL									1.18
	CCSD(T)									1.18
	CCSD(T)=FULL									1.18

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.