National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 19	April 2018
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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III.G.1.a.

Comparison of levels of theory for Br-B

Click on an entry for a histogram of the values.
The subscript refers to how many bonds of that type have been calculated.

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average calculated bond lengths (Å)

Methods with predefined basis sets

semi-empirical	AM1	1.7801 4
	PM3	1.8306 4
	PM6	1.8994 4
composite	G2	1.9000 4
	G3	1.9137 4
	G3B3	1.9192 4
	G4	1.9055 1
	CBS-Q	1.8956 4

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average calculated bond lengths (Å)

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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
hartree fock	HF	1.8869 4	1.9462 4	1.8954 4	1.9149 4	1.9017 4	1.9017 4	1.8992 4	1.9112 4	1.9112 4	1.8903 4		1.9098 4	1.9079 4	1.9112 4	1.9086 4	1.9026 1	1.9137 4	1.9086 4	1.9025 1
density functional	LSDA	1.8725 4		1.8692 4	1.8882 4	1.8803 4	1.8803 4	1.8778 4	1.8884 4	1.8884 4	1.8656 4		1.8845 4		1.8925 4	1.8825 4		1.8905 4	1.8817 4
	BLYP	1.9048 4	1.9583 4	1.9074 4	1.9320 4	1.9198 4	1.9209 4	1.9176 4	1.9303 4	1.9303 4	1.9034 4		1.9262 4		1.9326 4	1.9237 4
	B1B95	1.8811 4		1.8810 4	1.8994 4	1.8886 4	1.8886 4	1.8862 4	1.8982 4	1.8982 4	1.8763 4		1.8954 4		1.8996 4	1.8940 4		1.8995 4	1.8937 4
	B3LYP	1.8926 4	1.9410 4	1.8934 4	1.9150 4	1.9045 4	1.9045 4	1.9017 4	1.9139 4	1.9139 4	1.8894 4		1.9102 4	1.9066 4	1.9159 4	1.9082 4	1.9012 1	1.9150 4	1.9077 4	1.9007 1
	B3LYPultrafine					1.9048 4									1.9162 4	1.9085 4		1.9153 4	1.9080 4
	B3PW91	1.8871 4	1.9346 4	1.8878 4	1.9065 4	1.8963 4	1.8963 4	1.8937 4	1.9058 4	1.9058 4	1.8826 4		1.9029 4		1.9073 4	1.9009 4
	mPW1PW91	1.8838 4	1.9310 4	1.8849 4	1.9029 4	1.8927 4	1.8927 4	1.8902 4	1.9023 4	1.9023 4	1.8796 4		1.8997 4		1.9036 4	1.8978 4		1.9036 4	1.8974 4
	M06-2X	1.8809 4	1.9351 4	1.8893 4	1.9043 4	1.8947 4	1.8947 4	1.8920 4	1.9036 4	1.9036 4	1.8829 4		1.9032 4		1.9049 4	1.9012 4		1.9053 4	1.9008 4
	PBEPBE	1.8924 4	1.9447 4	1.8961 4	1.9164 4	1.9057 4	1.9057 4	1.9026 4	1.9155 4	1.9155 4	1.8907 4		1.9124 4	1.9082 4	1.9170 4	1.9100 4		1.9161 4	1.9095 4
	PBEPBEultrafine					1.9061 4									1.9175 4	1.9105 4		1.9165 4	1.9100 4
	PBE1PBE	1.8819 4		1.8844 4	1.9020 4	1.8917 4	1.8917 4	1.8892 4	1.9014 4	1.9014 4	1.8788 4		1.8988 4		1.9026 4	1.8970 4		1.9026 4	1.8968 4
	HSEh1PBE	1.8829 4	1.9321 4	1.8860 4	1.9040 4	1.8935 4	1.8935 4	1.8910 4	1.9033 4	1.9033 4	1.8803 4		1.9007 4		1.9046 4	1.8988 4		1.9045 4	1.8985 4
	TPSSh					1.8955 3		1.8955 3			1.8794 4					1.9052 3
	wB97X-D			1.8825 4		1.8920 4		1.8901 4		1.9043 4			1.9012 4		1.8901 4	1.8991 4			1.8987 4
	B97D3		1.9436 4			1.9109 4		1.9088 4		1.9247 4		1.9171 4				1.9167 4			1.9170 4
		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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
Moller Plesset perturbation	MP2	1.8940 4	1.9509 4	1.8986 4	1.9226 4	1.8971 4	1.8989 4	1.8961 4	1.9015 4	1.9010 4	1.8791 4		1.8956 4	1.8851 4	1.9060 4	1.8891 4	1.8777 1	1.9083 4	1.8876 4	1.8769 1
	MP2=FULL	1.8939 4	1.9507 4	1.8973 4	1.9209 4	1.8939 4	1.8939 4	1.8912 4	1.8967 4	1.8967 4	1.8620 4		1.8951 4		1.9038 4	1.8791 4	1.8709 1	1.9060 4	1.8723 4	1.8695 1
	MP3					1.9033 4		1.9012 4
	MP3=FULL					1.8976 3		1.8980 3
	MP4		1.9655 4			1.9075 4				1.9112 4			1.9062 4		1.9163 4	1.9002 4		1.9194 4	1.8966 1
	MP4=FULL		1.9653 4			1.9025 4				1.9078 4					1.9140 4	1.8899 4		1.9171 4	1.8764 1
Configuration interaction	CID		1.9530 4	1.8990 4	1.9248 4	1.8998 4			1.9040 4
	CISD		1.9557 4	1.8996 4	1.9267 4	1.9006 4			1.9048 4
		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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
Quadratic configuration interaction	QCISD		1.9632 4	1.9065 4	1.9333 4	1.9073 4	1.9073 4	1.9049 4	1.9106 4	1.9106 4	1.8880 4		1.9063 4		1.9154 4	1.8994 4		1.9185 4	1.8976 4
	QCISD(T)					1.9082 4							1.9078 4		1.9169 4	1.9012 4		1.9204 4	1.8997 4
Coupled Cluster	CCD		1.9567 4	1.9041 4	1.9285 4	1.9044 4	1.9044 4	1.9020 4	1.9074 4	1.9074 4	1.8855 4		1.9031 4		1.9121 4	1.8968 4		1.9152 4	1.8952 4
	CCSD					1.9057 4							1.9049 4		1.9136 4	1.8981 4	1.8925 1	1.9168 4	1.8964 4	1.8922 1
	CCSD=FULL					1.9007 4							1.9042 4		1.9114 4	1.8881 4	1.8851 1	1.9145 4	1.8761 1	1.8842 1
	CCSD(T)					1.9072 4							1.9069 4		1.9159 4	1.9003 4	1.8948 1	1.9192 4	1.8989 4	1.8941 1
	CCSD(T)=FULL					1.9022 4							1.9062 4		1.9136 4	1.8902 4	1.8875 1	1.9169 4	1.8785 1	1.8869 1
		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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ

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average calculated bond lengths (Å)

Methods with effective core potentials (select basis sets)

		daug-cc-pVDZ	daug-cc-pVTZ	daug-cc-pVQZ	Sadlej_pVTZ	CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD
hartree fock	HF					1.9570 4		1.9561 4		1.9641 4	1.9509 4
density functional	B3LYP					1.9720 4		1.9702 4		1.9712 4	1.9598 4
Moller Plesset perturbation	MP2					1.9777 4		1.9722 4		1.9753 4	1.9648 4

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.