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 0K enthalpies (kJ mol^-1)

Isomers of B₁₂H₁₂

2015 06 30 15:39

index	Species	CAS number	Name	Relative experimental enthalpy (kJ mol-1)	sketch
a	B12H12--	12356137	Dodecahydrododecaborate(2-)
b	B12H12--	84912390	Dodecahydrododecaborate(2-)

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

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Methods with predefined basis sets

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Methods with standard basis sets

		6-31G*	6-311+G(3df,2p)	cc-pVDZ
hartree fock	HF	0.0 a -0.0 b
density functional	M06-2X		0.0 a 0.1 b
Moller Plesset perturbation	B2PLYP=FULLultrafine	0.0 a -0.0 b		0.0 a -0.0 b
		6-31G*	6-311+G(3df,2p)	cc-pVDZ

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.