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 aHOMg

Species with coordinate aHOMg

Species	Name
MgOH	magnesium hydroxide

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	aug-cc-pVQZ	daug-cc-pVTZ
hartree fock	HF	74.91		0.01	0.01	50.41				0.01	12.31		0.01					0.01	13.01
	ROHF					13.21
density functional	LSDA	80.31	0.01			53.31	51.71	38.61	40.51	41.41	40.11			46.31	41.71	36.61
	BLYP	80.71		13.51		19.21	55.91	46.71	49.01	50.81	49.11					44.71
	B1B95	79.61		0.01		46.91	44.81	30.51	27.91	27.91	33.71			35.41	33.01
	B3LYP	79.51		0.01		51.81	49.51	36.81	38.31	39.51	32.21		31.51	42.91			31.81	14.51
	B3LYPultrafine					51.81											14.41
	B3PW91	79.71				49.11	46.41	33.81	33.41	34.01						34.91
	mPW1PW91	79.41			0.01	48.71	45.81	32.71	31.41	31.11	36.31					34.41
	M06-2X			14.11		53.11
	PBEPBE	81.01				57.61	56.21	46.71	48.61	50.81	50.51	42.61		53.11	50.31
	PBEPBEultrafine					57.51
	PBE1PBE					50.01
	HSEh1PBE					49.71		33.21							39.01
	TPSSh					15.11		14.61			16.31				14.91
	wB97X-D			14.21		16.51		17.61		16.11			16.21	17.61	15.81		15.91
	B97D3		17.71			20.51		19.71		20.01		17.71	26.91		19.61		23.31
		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	aug-cc-pVQZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	80.21		0.01	0.01	17.71	35.51	49.31	16.41	28.01	16.81		14.21	14.11	34.71
	MP2=FULL	21.11				38.61	14.41		14.31	24.71						25.11
	MP3					35.11		14.41
	MP3=FULL					14.51
	MP4					165.51			27.01						39.51
	B2PLYP					48.71		31.11							14.61
Configuration interaction	CID					33.41			0.01
	CISD					35.91	10.01
		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	aug-cc-pVQZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD					40.71		8.11	20.11						31.51
	QCISD(T)					165.31			26.01
Coupled Cluster	CCD					35.91			7.81
	CCSD					166.51			174.31
	CCSD(T)					42.71	37.61		24.91						36.51
		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	aug-cc-pVQZ	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			0.01		0.01				12.91
density functional	B1B95	0.01	24.51
	B3LYP		35.61		35.91					16.21
	PBEPBE									17.71
Moller Plesset perturbation	MP2			0.01						16.61

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.