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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 | CH2ClCCl3 | 630206 | 1,1,1,2-tetrachloroethane | ![]() |
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| b | CHCl2CHCl2 | 79345 | Ethane, 1,1,2,2-tetrachloro- | 0.0 | ![]() |
| semi-empirical | AM1 | 113.7 a 0.0 b |
|---|---|---|
| PM3 | 88.3 a 0.0 b |
|
| PM6 | 92.5 a 0.0 b |
|
| composite | G1 | -2.3 a 0.0 b |
| G2MP2 | -1.9 a 0.0 b |
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| G2 | -2.3 a 0.0 b |
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| G3 | -2.2 a 0.0 b |
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| G3B3 | 102.0 a 0.0 b |
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| G4 | NC 0.0 b |
|
| CBS-Q | 108.0 a 0.0 b |