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.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol^-1)

Isomers of CH₃BO

index	Species	CAS number	Name	Relative experimental enthalpy (kJ mol-1)	sketch
a	BH3CO	13205442	Borane carbonyl
b	CH3BO	79723210	Borane, methyloxo-
c	CH2BOH	422506716	hydroxy(methylene)borane

The calculated enthalpies include the calculated and scaled vibrational zero-point energy.

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Methods with predefined basis sets

semi-empirical	AM1	9.6 a
	PM3	24.3 a
	PM6	-21.1 a
composite	G1	NC NC NC
	G2MP2	NC NC NC
	G2	NC NC NC
	G3	NC NC NC
	G3B3	NC NC NC
	G4	NC NC NC
	CBS-Q	NC NC NC

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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-pCVDZ	cc-pCVTZ	daug-cc-pVTZ
hartree fock	HF	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC	NC	NC NC
	ROHF																			NC	NC
density functional	LSDA	NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC		NC NC NC	NC NC NC	NC NC NC		NC NC NC	NC NC NC		NC	NC
	BLYP	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC		NC NC	NC NC		NC	NC
	B1B95	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC		NC NC	NC		NC	NC
	B3LYP	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC	NC
	B3LYPultrafine		NC NC			NC NC	NC NC	NC NC	NC NC				NC NC	NC NC	NC NC		NC NC	NC NC		NC	NC
	B3PW91	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC		NC NC	NC NC		NC	NC
	mPW1PW91	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC		NC NC	NC NC		NC	NC
	M06-2X	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC		NC NC	NC NC		NC	NC
	PBEPBE	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC		NC NC	NC NC		NC	NC
	PBEPBEultrafine		NC NC			NC NC	NC NC	NC NC	NC NC				NC NC	NC NC	NC NC		NC NC	NC NC		NC	NC
	PBE1PBE	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC		NC NC	NC NC		NC	NC
	HSEh1PBE	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC		NC NC	NC NC		NC	NC
	TPSSh		NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC				NC NC	NC NC	NC NC		NC NC	NC NC		NC	NC
	wB97X-D	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC	NC
	B97D3											NC NC								NC	NC
		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-pCVDZ	cc-pCVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC NC	NC	NC
	MP2=FULL	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC	NC
	ROMP2																			NC	NC
	MP3					NC NC NC		NC NC NC					NC NC NC	NC NC NC	NC NC NC					NC	NC
	MP3=FULL		NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC		NC NC NC	NC NC NC	NC NC NC		NC NC NC	NC NC NC		NC	NC
	MP4		NC NC NC			NC NC NC				NC NC NC			NC NC NC	NC NC NC	NC NC NC		NC NC NC	NC NC NC		NC	NC
	MP4=FULL		NC NC NC			NC NC NC				NC NC NC				NC NC NC	NC NC		NC NC NC	NC NC NC		NC	NC
	B2PLYP	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC		NC NC	NC NC		NC	NC
	B2PLYP=FULL	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC		NC NC	NC NC		NC	NC
Configuration interaction	CID		NC NC	NC NC	NC NC	NC NC			NC NC
	CISD		NC NC	NC NC	NC NC	NC NC			NC NC
		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-pCVDZ	cc-pCVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC		NC NC	NC NC
	QCISD(T)					NC NC NC			NC NC NC				NC NC NC	NC NC NC	NC NC NC		NC NC NC	NC NC NC		NC	NC
	QCISD(T)=FULL					NC NC NC		NC NC NC						NC NC NC	NC NC	NC NC	NC NC NC	NC NC NC	NC	NC	NC
	QCISD(TQ)					NC NC NC		NC NC NC						NC NC			NC NC NC
	QCISD(TQ)=FULL					NC NC NC		NC NC NC						NC NC NC
Coupled Cluster	CCD		NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC	NC NC NC		NC NC NC	NC NC NC	NC NC NC		NC NC NC	NC NC NC		NC	NC
	CCSD					NC NC					NC NC		NC NC	NC NC	NC NC	NC	NC NC	NC NC		NC	NC
	CCSD=FULL					NC NC					NC NC		NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC	NC
	CCSD(T)					NC NC NC	NC NC NC		NC NC NC				NC NC NC	NC NC NC	NC NC NC	NC NC	NC NC NC	NC NC NC	NC	NC	NC
	CCSD(T)=FULL					NC NC NC							NC NC NC	NC NC NC	NC NC NC	NC NC	NC NC NC	NC NC NC		NC	NC
		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-pCVDZ	cc-pCVTZ	daug-cc-pVTZ

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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	-67172.3 b -66978.4 c	-67325.7 b -67109.0 c	-67189.2 b -67004.7 c	-67346.8 b -67139.5 c	NC NC	NC NC			NC NC
density functional	B3LYP	-68805.5 b -68601.9 c	-68904.0 b -68692.9 c	-68824.2 b -68628.2 c	-68929.7 b -68726.1 c	NC NC	NC NC			NC NC
	PBEPBE									NC NC
	wB97X-D	-68807.3 b -68599.3 c	-68907.1 b -68693.0 c	-68825.6 b -68624.9 c	-68931.2 b -68724.9 c	NC NC	NC NC
Moller Plesset perturbation	MP2	-67820.6 b -67580.4 c	-68291.4 b -68050.2 c	-67913.0 b -67682.9 c	-68379.0 b -68147.4 c	NC NC	NC NC			NC NC

NC = not calculated

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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.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.