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

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

IV.A.4. (XIV.F.)

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

Isomers of B₂H₄

index	Species	CAS number	Name	Relative experimental enthalpy (kJ mol-1)	sketch
a	HBHHBH	9000348	Diborane(4) C2V
b	B2H4	18099451	Diborane(4) D2d

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

---

Methods with predefined basis sets

semi-empirical	AM1	205.5 a
	PM3	240.3 a
	PM6	376.4 a
composite	G1	NC NC
	G2MP2	NC NC
	G2	NC NC
	G3	NC NC
	G3B3	NC NC
	G3MP2	NC
	G4	NC NC
	CBS-Q	NC NC

---

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	daug-cc-pVDZ	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
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
	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			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	NC
	B3LYPultrafine		NC NC			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	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	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	NC
	PBEPBEultrafine		NC NC			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	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	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 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 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
		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	daug-cc-pVDZ	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
	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
	MP3					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
	MP4		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
	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	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	NC
Configuration interaction	CID		NC NC	NC NC	NC NC	NC NC			NC NC			NC		NC	NC					NC	NC
	CISD		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	daug-cc-pVDZ	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		NC	NC
	QCISD(T)					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
	QCISD(TQ)					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
	CCSD					NC 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	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
	CCSD(T)=FULL					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	daug-cc-pVDZ	daug-cc-pVTZ

---

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	-19914.2 b	-19852.3 a -19963.3 b	-19937.0 b	-19900.8 a -19992.1 b	NC	NC			NC NC
density functional	LSDA									NC
	BLYP									NC
	B1B95									NC
	B3LYP	-20575.7 a -20651.2 b	-20629.3 a -20679.2 b	-20613.3 a -20674.9 b	-20672.4 a -20710.5 b	NC NC	NC NC			NC NC
	B3LYPultrafine									NC
	B3PW91									NC
	mPW1PW91									NC
	M06-2X									NC
	PBEPBE									NC NC
	PBEPBEultrafine									NC
	PBE1PBE									NC
	HSEh1PBE									NC
	TPSSh									NC
	wB97X-D	-20592.4 a -20665.2 b	-20647.4 a -20691.9 b	-20633.7 a -20689.6 b	-20692.9 a -20723.0 b	NC NC	NC NC			NC
Moller Plesset perturbation	MP2	-20065.5 a -20142.8 b	-20260.0 a -20299.5 b	-20139.5 a -20193.2 b	-20335.8 a -20355.9 b	NC NC	NC NC			NC NC
	MP2=FULL									NC
	MP3									NC
	MP3=FULL									NC
	MP4									NC
	MP4=FULL									NC
	B2PLYP									NC
	B2PLYP=FULL									NC
Configuration interaction	CID									NC
	CISD									NC
Quadratic configuration interaction	QCISD									NC
	QCISD(T)									NC
	QCISD(T)=FULL									NC
	QCISD(TQ)									NC
Coupled Cluster	CCD									NC
	CCSD									NC
	CCSD=FULL									NC
	CCSD(T)									NC
	CCSD(T)=FULL									NC

NC = not calculated

---

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.