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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
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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 |