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 |
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a | C4H3ClO | 3187948 | Furan, 2-chloro | ||
b | C4H3ClO | 50689173 | Furan,3-chloro |
3-21G* | 6-31G* | 6-311+G(3df,2p) | cc-pVDZ | ||
---|---|---|---|---|---|
density functional | BLYP | 0.0 a 0.1 b |
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M06-2X | 0.0 a -4.2 b |
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TPSSh | 0.0 a -0.1 b |
0.0 a -0.0 b |
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B97D3 | 0.0 a 1.7 b |
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3-21G* | 6-31G* | 6-311+G(3df,2p) | cc-pVDZ |