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 aHCF

Species with coordinate aHCF

Species	Name
CH2CHF	Ethene, fluoro-
CH2CHF+	fluoroethene cation
CH2F2	Methane, difluoro-
CH3CHF2	Ethane, 1,1-difluoro-
CHF2Cl	difluorochloromethane
CHF3	Methane, trifluoro-
C2H5F	fluoroethane
C2HF3	Trifluoroethylene
C2HF3+	Trifluoroethylene cation
CH2FI	fluoroiodomethane
CH2FCH2CH3	1-Fluoropropane
CH3F	Methyl fluoride
CH3F+	methyl fluoride cation
CHFClBr	fluorochlorobromomethane
C2H4F2	1,2-difluoroethane
CH2CHCH2F	Allyl Fluoride
HFCO	formyl fluoride
HFCO+	formyl fluoride cation
HCF	Fluoromethylene

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	cc-pCVTZ	aug-cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ	daug-cc-pVQZ
hartree fock	HF	1.929	1.427	1.127	0.725	0.826	0.925	1.821	0.627	0.727	1.025	0.825	0.826	0.825	0.925	0.921	0.825	0.823	0.819	0.76	0.17	0.17	0.611	2.019	0.925	0.23
	ROHF		2.41	2.41	1.41	1.91	2.11	1.71	1.91	2.11		2.21	2.01	2.11	2.21	2.21	2.01	2.21	2.21					2.01	2.21
density functional	LSDA	3.212	2.810	2.911	1.68	1.88	1.87	0.67	1.210	1.19	1.77	0.62	0.96	1.57	1.17		0.67	0.86		0.04	0.17	0.17	0.711	0.53	0.53
	BLYP	2.327	2.127	1.827	1.025	1.426	1.225	2.025	0.927	0.927	1.225	2.219	2.119	1.125	0.925		2.319	2.219		0.34	0.27	0.37	0.811	2.319	2.219
	B1B95	2.329	1.525	1.527	0.825	1.023	1.025	0.825	0.827	0.826	1.224	0.819	0.719	1.025	0.925		0.824	1.023		0.14	0.17	0.17	0.17	0.819	0.816
	B3LYP	2.227	1.927	1.627	0.825	1.024	1.125	1.925	0.827	0.927	1.125	0.819	0.926	1.025	0.925	0.819	1.925	1.925	2.119	0.76	0.17	0.27	0.711	2.219	2.119
	B3LYPultrafine		1.621			1.025	0.919	2.021	0.721	0.42	0.919	0.819	0.819	0.919	0.923		2.219	1.926		0.14	0.17	0.27	0.711	2.219	2.119
	B3PW91	2.329	1.827	1.627	0.825	1.025	1.125	1.825	0.827	0.927	1.225	0.819	0.819	1.025	0.925		0.819	1.022		0.14	0.17	0.17	0.711	0.819	0.819
	mPW1PW91	2.227	1.827	1.527	0.825	1.025	1.125	0.825	0.827	0.927	1.225	0.819	0.819	1.025	0.925		0.819	0.819		0.14	0.07	0.17	0.711	0.819	0.819
	M06-2X	1.921	1.621	1.527	0.619	1.126	0.919	0.819	0.721	0.821	1.322	0.923	0.719	0.919	1.022		0.819	1.022		0.14	0.17	0.27	0.711	0.819	0.819
	PBEPBE	2.427	2.127	1.927	1.025	1.225	1.225	1.925	0.927	0.927	1.325	0.920	0.819	1.125	0.925		2.219	0.924		0.24	0.17	0.27	0.711	2.219	0.819
	PBEPBEultrafine		1.821			1.325	1.119	2.119	0.821	0.72	1.119	0.819	0.819	1.019	0.819		2.219	0.819		0.24	0.17	0.27	0.711	2.219	0.819
	PBE1PBE	2.021	1.421	1.421	0.619	1.126	0.919	0.819	0.721	0.821	1.019	0.819	0.819	0.919	0.819		0.819	0.819		0.14	0.07	0.17	0.711	0.819	0.819
	HSEh1PBE	2.021	1.827	1.421	0.619	1.025	1.019	0.926	0.721	0.821	1.019	0.819	0.819	0.919	0.925		0.819	0.819		0.14	0.17	0.17	0.711	0.819	0.819
	TPSSh	2.023	1.621	1.521	0.619	1.330	0.919	2.026	0.721	0.721	1.225	0.819	0.819	1.020	1.126	0.819	2.219	2.119	2.119	0.24	0.27	0.27	0.811	2.219	2.119
	wB97X-D	2.023	1.321	1.727	0.619	1.225	0.919	1.925	0.721	1.027	1.019	0.819	1.025	1.025	1.125	0.818	0.819	1.025	0.819	0.14	0.17	0.17	0.611	0.819	0.819
	B97D3	2.121	1.727	1.421	0.719	1.125	1.019	1.925	0.721	0.927	1.019	1.925	1.925	0.919	0.925	2.019	2.219	1.925	2.118	0.24	0.27	0.27	0.711	2.219	2.023
		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	cc-pCVTZ	aug-cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ	daug-cc-pVQZ
Moller Plesset perturbation	MP2	2.129	1.727	1.527	0.725	1.226	0.925	1.926	1.028	0.927	1.325	0.819	1.826	1.025	0.925	0.819	1.925	1.023	0.819	0.56	0.17	0.27	0.711	2.119	0.819	0.13
	MP2=FULL	2.129	1.727	1.527	0.725	1.125	0.925	1.925	0.827	0.927	1.325	0.819	2.019	1.025	1.125	0.819	2.119	1.022	0.819	0.56	0.17	0.27	0.711	2.119	0.819
	ROMP2	2.85	2.15	2.15	0.65	1.25	1.35	0.85	1.15	1.35	1.55	1.05	0.95	1.55	1.25		0.95							0.95	1.05
	MP3					0.721		1.325	0.12	0.12		0.96	0.710	0.910	0.810					0.04	0.07	0.17	0.611	0.89	0.47
	MP3=FULL		1.712	1.614	0.412	1.225	0.812	1.027	0.414	0.712	1.110	0.96	0.710	1.012	0.812		0.810	0.810		0.04	0.07	0.17	0.611	0.13	0.13
	MP4	3.62	2.020			0.827			0.25	0.818	2.02	0.88	0.612	0.912	0.715		0.912	0.312		0.14	0.17	0.27	0.711	0.29	0.26
	MP4=FULL		1.812			0.810			0.22	0.712		0.96		0.910	0.712		0.910	0.89		0.14	0.17	0.27	0.711	0.29	0.34
	B2PLYP	1.821	1.621	1.421	0.619	1.226	0.919	2.119	0.721	0.721	1.322	0.819	2.019	0.919	1.126		2.219	1.922		0.14	0.17	0.27	0.711	2.119	2.119
	B2PLYP=FULL	1.821	1.621	1.421	0.619	0.819	0.919	2.119	0.721	0.721	0.919	0.819	2.019	0.919	0.819		2.119	0.819		0.14	0.17	0.27	0.711	2.119	0.819
	B2PLYP=FULLultrafine	1.821	1.621	1.421	0.619	0.819	0.919	2.119	0.721	0.721	0.919	0.819	2.019	1.021	0.921		2.119	0.921		0.14	0.17	0.27	0.711	2.119	0.819
Configuration interaction	CID		1.627	1.225	0.723	0.825			0.725	0.02	2.12	0.815		0.915	0.915					0.04	0.07	0.17	0.611	0.618	0.616
	CISD		1.627	1.225	0.723	0.825			0.725	0.12	2.02	0.815		0.915	0.815					0.04	0.07	0.17	0.611	0.618	0.616
		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	cc-pCVTZ	aug-cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ	daug-cc-pVQZ
Quadratic configuration interaction	QCISD	2.84	1.727	1.325	0.725	1.125	0.925	1.825	0.729	0.827	1.224	0.815	1.919	1.023	1.023		2.119	1.022		0.04	0.07	0.17	0.711	2.018	0.614
	QCISD(T)		1.94			0.825			0.721	1.06		0.815	1.919	0.919	0.819		2.119	0.819		0.14	0.17	0.27	0.711	0.817	0.612
	QCISD(T)=FULL					0.719		0.819	0.12	0.12		0.815		0.919	0.819	0.816	2.119	0.818	0.615	0.14	0.17	0.27	0.711	0.916	0.912
	QCISD(TQ)					0.43		0.53						0.83	0.43		0.33
	QCISD(TQ)=FULL					0.43											0.33
Coupled Cluster	CCD	2.94	1.727	1.325	0.725	1.125	0.925	1.825	0.727	0.827	1.126	0.817	1.919	1.023	0.922		0.819	0.819		0.04	0.07	0.17	0.611	2.018	2.017
	CCSD		1.94			1.221	0.815	2.315	0.720	0.921	1.319	0.815	2.116	0.916	1.119	0.712	2.216	0.918	0.14	0.04	0.07	0.17	0.711	2.414	0.912
	CCSD=FULL					1.219			0.22	0.12	1.319	0.817	2.116	0.916	1.119	0.710	0.916	1.119	1.05	0.04	0.07	0.17	0.711	2.214	0.712
	CCSD(T)		1.94			0.925	0.819	2.119	0.721	0.925	0.919	0.815	1.919	0.919	0.819	0.715	2.119	0.818	0.615	0.14	0.17	0.27	0.711	0.817	0.814
	CCSD(T)=FULL					0.719			0.12	0.12		0.815	1.919	0.919	0.819	0.817	2.119	0.618	0.815	0.14	0.07	0.27	0.711	2.117	0.714
		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	cc-pCVTZ	aug-cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ	daug-cc-pVQZ

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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	2.027	1.824	1.927	1.724	0.829	0.729	0.32		1.027
	ROHF									2.21
density functional	LSDA							0.92
	BLYP							0.42		2.021
	B1B95	0.718	1.019	0.81	0.61	1.31	1.31	0.42		0.721
	B3LYP	2.029	1.826	2.127	1.924	2.029	2.029	0.42		1.027
	B3LYPultrafine							0.42		0.721
	B3PW91							0.42		0.721
	mPW1PW91							0.52		0.721
	M06-2X							0.32		0.721
	PBEPBE							0.52		1.027
	PBEPBEultrafine							0.52		0.721
	PBE1PBE							0.52		0.721
	HSEh1PBE							0.52		0.721
	TPSSh							0.22		0.821
	wB97X-D	2.321	2.018	2.221	0.718	2.123	2.123	0.22		0.721
	B97D3							0.62		1.921
Moller Plesset perturbation	MP2	2.327	1.924	2.327	1.924	2.229	2.229	0.22		1.027
	MP2=FULL							0.22		0.821
	ROMP2									1.15
	MP3							0.32		0.88
	MP3=FULL							0.32		0.44
	MP4							0.12		0.34
	MP4=FULL							0.22		0.88
	B2PLYP							0.32		0.721
	B2PLYP=FULL							0.32		0.721
	B2PLYP=FULLultrafine							0.32		0.721
Configuration interaction	CID							0.12		0.817
	CISD							0.12		0.817
Quadratic configuration interaction	QCISD							0.12		0.817
	QCISD(T)							0.22		0.817
	QCISD(T)=FULL							0.32		0.817
Coupled Cluster	CCD							0.12		0.817
	CCSD							0.12		0.817
	CCSD=FULL							0.22		0.817
	CCSD(T)							0.22		0.817
	CCSD(T)=FULL							0.32		0.817

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.