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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
|---|---|---|---|---|---|
| a | B12H12-- | 12356137 | Dodecahydrododecaborate(2-) | ![]() |
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| b | B12H12-- | 84912390 | Dodecahydrododecaborate(2-) | ![]() |
| 6-31G* | 6-311+G(3df,2p) | cc-pVDZ | ||
|---|---|---|---|---|
| hartree fock | HF | 0.0 a -0.0 b |
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| density functional | M06-2X | 0.0 a 0.1 b |
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| Moller Plesset perturbation | B2PLYP=FULLultrafine | 0.0 a -0.0 b |
0.0 a -0.0 b |
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| 6-31G* | 6-311+G(3df,2p) | cc-pVDZ |