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 aClCCl

Species with coordinate aClCCl

Species	Name
CCl4	Carbon tetrachloride
CCl4+	Carbon tetrachloride cation
CHCl3	Chloroform
CH3CCl3	Ethane, 1,1,1-trichloro-
CH2Cl2	Methylene chloride
CH3CHCl2	Ethane, 1,1-dichloro-
CH2CCl2	Ethene, 1,1-dichloro-
CCl2O	Phosgene
CBrCl3	Methane, bromotrichloro-
CFCl3	Trichloromonofluoromethane
CF2Cl2	difluorodichloromethane
CHCl2CH2CH3	1,1-dichloropropane
CF2CCl2	difluorodichloroethylene
C2Cl4	Tetrachloroethylene
CH3CCl2CH3	Propane, 2,2-dichloro-
CCl2-	dichloromethylene anion
CCl2	dichloromethylene
CCl2+	dichloromethylene cation

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	aug-cc-pV(T+d)Z	cc-pCVTZ	aug-cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	1.128	1.428	0.728	1.128	0.828	0.828	0.516	0.828	0.828	0.828	0.824	0.828	0.828	0.828	0.412	0.928	0.925	0.311	0.822		0.91		0.311	0.211	0.828
density functional	LSDA	2.62	2.32	0.72	0.92	0.33	0.23	0.23	0.43	0.43	0.43			0.33	0.23		0.43	0.31		1.02		1.02		1.02
	BLYP	1.428	1.828	1.026	1.128	1.328	0.728	0.828	0.826	0.828	0.828	0.412	0.613	0.828	0.828		0.925	0.513		1.02		1.02		0.92	0.311	0.411
	B1B95	1.428	0.412	0.728	0.928	0.628	0.628	0.628	0.628	0.728	0.728	0.312	0.513	0.728	0.728		0.828	0.822		0.82		0.92		0.92	0.211	0.411
	B3LYP	1.428	1.628	0.828	1.028	0.728	0.728	0.728	0.728	0.516	0.828	0.824	0.728	0.728	0.728	0.411	0.620	1.228	0.411	0.722		0.92		0.411	0.311	0.411
	B3LYPultrafine		1.113			0.728	0.513	0.516	0.613		0.512	0.412	0.513	0.513	0.825		0.513	0.728		0.92		0.92		0.82	0.311	0.411
	B3PW91	1.316	1.628	0.728	1.028	0.628	0.728	0.726	0.728	0.516	0.728	0.412	0.613	0.728	0.728		0.825	0.816		1.02		1.02		1.02	0.311	0.411
	mPW1PW91	1.316	1.528	0.417	1.028	0.628	0.628	0.728	0.728	0.728	0.728	0.412	0.513	0.728	0.520		0.828	0.513		0.92		1.02		0.92	0.311	0.411
	M06-2X	1.216	1.116	0.728	0.516	1.228	0.316	0.316	0.416	0.416	0.719	0.213	0.413	0.316	0.719		0.316	0.716		0.62		0.62		0.72	0.211	0.311
	PBEPBE	1.416	1.728	0.616	0.616	0.728	0.728	0.728	0.728	0.728	0.828	0.413	0.613	0.728	0.728		0.416	0.617		1.12		1.12		0.411	0.311	0.411
	PBEPBEultrafine		1.313			0.725	0.613	0.513	0.613		0.612	0.412	0.613	0.513	0.513		0.413	0.513		1.12		1.12		1.02	0.311	0.411
	PBE1PBE	1.213	0.412	0.413	0.613	0.628	0.513	0.513	0.513	0.513	0.513	0.412	0.513	0.513	0.513		0.413	0.413		0.92		1.02		0.92	0.311	0.411
	HSEh1PBE	1.316	1.628	0.416	0.516	0.626	0.516	0.728	0.516	0.516	0.516	0.412	0.513	0.416	0.728		0.416	0.413		0.92		1.02		0.92	0.311	0.411
	TPSSh	1.213	1.213	0.513	0.613	1.228	0.513	1.328	0.513	0.513	1.328	0.312	0.513	0.413	1.328	0.411	0.413	0.413	0.311	0.82		0.82		0.82	0.211	0.411
	wB97X-D	1.213	1.113	1.428	0.613	1.228	0.513	1.328	0.513	1.228	0.513	0.312	1.328	1.328	1.328	0.411	0.513	1.328	0.411	0.92		0.92		0.92	0.311	0.411
	B97D3	1.312	1.827	0.612	0.512	1.227	0.612	1.227	0.512	1.227	0.612	1.328	0.727	0.512	1.327	0.511	0.412	0.727	0.511	1.12		1.12		1.12	0.411	0.513
		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	aug-cc-pV(T+d)Z	cc-pCVTZ	aug-cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	1.213	1.725	0.825	1.125	1.325	0.622	0.725	1.325	0.625	0.819	0.39	0.625	0.625	0.823	0.48	0.617	0.919	0.38	0.319		0.82		0.311	0.28	0.48
	MP2=FULL	1.213	1.717	0.414	0.614	0.725	0.623	0.723	0.625	0.413	0.816	0.39	0.410	0.517	0.823	0.48	0.315	0.813	0.38	0.622		0.82	1.01	0.311	0.28	0.38
	MP3					0.628		1.228				0.32	0.83	0.63	0.63					1.01		1.01		0.72	0.11	0.11
	MP3=FULL		1.03	0.43	1.33	1.328	0.83	1.328	0.83	0.93	0.53	0.32	0.83	0.63	0.63		0.63	0.53		1.01		1.01		0.72	0.21	0.21
	MP4		2.06			0.512				0.65		0.31	0.82	0.62	0.312		0.72	0.52		1.01		1.01		0.52	0.11	0.01
	MP4=FULL		1.02			0.72				1.02		0.31		0.62	0.62		0.62	0.52		1.01		1.01		0.62	0.11	0.11
	B2PLYP	1.310	1.210	0.410	0.710	0.820	0.410	0.410	0.510	0.510	0.813	0.39	0.510	0.510	1.422		0.410	0.813		0.82		0.82		0.72	0.28	0.48
	B2PLYP=FULL	1.310	1.210	0.410	0.710	0.410	0.410	0.410	0.510	0.510	0.510	0.39	0.510	0.510	0.510		0.410	0.410		0.82		0.82		0.72	0.28	0.38
	B2PLYP=FULLultrafine	1.113	1.113	0.413	0.613	0.413	0.413	0.413	0.513	0.513	0.413	0.312	0.413	0.413	0.313		0.413	0.312		0.82	0.51	0.82	0.62	0.72	0.211	0.311
Configuration interaction	CID		1.78	0.48	0.98	0.626			0.78			0.53		0.63	0.63					0.72		0.72		0.62	0.52	0.72
	CISD		1.88	0.48	0.98	0.723			0.78			0.43		0.63	0.63					0.72		0.72		0.62	0.42	0.21
		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	aug-cc-pV(T+d)Z	cc-pCVTZ	aug-cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		1.526	0.58	0.98	0.720	0.58	0.414	0.614	0.627	1.013	0.43	0.74	0.414	0.819		0.57	1.110		0.91		0.91		0.62	0.42	0.62
	QCISD(T)					0.57			0.83			0.52	0.73	0.56	0.66		0.63	0.73		1.01		1.01		0.62	0.42	0.72
	QCISD(T)=FULL					0.63		0.73				0.52		0.73	0.83	0.21	0.63	0.63	0.62	0.82		0.82		0.72	0.42	0.52
Coupled Cluster	CCD		1.88	0.58	0.88	0.826	0.68	0.414	0.514	0.67	0.67	0.43	0.74	0.414	0.413		0.56	0.74		0.91		0.91		0.62	0.42	0.72
	CCSD					0.723	0.63	0.53	0.63	0.63	1.110	0.43	0.74	0.57	0.913	0.72	0.64	1.110	0.21	0.91		0.91		0.62	0.42	0.62
	CCSD=FULL					1.010					1.110	0.43	0.74	0.74	1.110	0.72	0.64	1.19		0.72		0.72	0.81	0.62	0.42	0.21
	CCSD(T)					0.624	0.73	0.72	0.83	0.72	0.82	0.52	0.73	0.56	0.58	0.72	0.56	0.73	0.11	1.01		1.01		0.62	0.42	0.72
	CCSD(T)=FULL					0.56						0.52	0.73	0.56	0.66	0.21	0.56	0.63	0.62	0.82		0.82		0.72	0.42	0.52
		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	aug-cc-pV(T+d)Z	cc-pCVTZ	aug-cc-pCVTZ	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	1.028	0.725	1.128	0.825	1.128	1.128			1.328
density functional	BLYP									0.512
	B1B95	0.824	0.624							0.412
	B3LYP	0.928	0.625	0.928	0.725	1.028	1.028			1.328
	B3LYPultrafine									0.412
	B3PW91									0.412
	mPW1PW91									0.412
	M06-2X									0.312
	PBEPBE									1.328
	PBEPBEultrafine									0.512
	PBE1PBE									0.412
	HSEh1PBE									0.412
	TPSSh									0.412
	wB97X-D	0.513	0.413	0.613	0.413	0.613	0.613			0.412
	B97D3									0.512
Moller Plesset perturbation	MP2	1.025	0.622	1.025	0.722	1.025	1.025			1.425
	MP2=FULL									0.39
	MP3									0.32
	MP3=FULL									0.32
	MP4									0.41
	MP4=FULL									0.41
	B2PLYP									0.39
	B2PLYP=FULL									0.39
	B2PLYP=FULLultrafine									0.312
Configuration interaction	CID									0.53
	CISD									0.53
Quadratic configuration interaction	QCISD									0.53
	QCISD(T)									0.72
	QCISD(T)=FULL									0.72
Coupled Cluster	CCD									0.53
	CCSD									0.53
	CCSD=FULL									0.53
	CCSD(T)									0.72
	CCSD(T)=FULL									0.72

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.