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

Isomers of B12H12

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a B12H12-- 12356137 Dodecahydrododecaborate(2-)   sketch of Dodecahydrododecaborate(2-)
b B12H12-- 84912390 Dodecahydrododecaborate(2-)   sketch of Dodecahydrododecaborate(2-)
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G3
NC
CBS-Q
NC

Methods with standard basis sets
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 Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.