16 trifluorochloromethane ... formaldehydeFrom Dataset: X40: Noncovalent interactions of halogenated moleculesDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: X-bond,chlorine Structure:
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C 0.228087368 -0.006027308 -0.103512024 Cl 1.808884452 0.632806687 0.291464994 F 0.331959317 -1.250132504 -0.555496397 F -0.551167778 -0.013339450 0.969446208 F -0.350921815 0.733335757 -1.039651530 O 4.688782228 1.192694165 0.788621015 C 5.236612511 0.162109480 0.464336390 H 6.327564644 0.039937485 0.529623404 H 4.669249211 -0.702665676 0.088392932 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.246 | |
| SCS-MI-CCSD/CBS | yes | -2.268 | |
| SCS-CCSD/CBS | yes | -2.189 | |
| CCSD/CBS | yes | -2.031 | |
| MP2.5/CBS | yes | -2.181 | |
| MP3/CBS | yes | -2.057 | |
| SCS-MI-MP2/CBS | yes | -2.224 | |
| SCS-MP2/CBS | yes | -1.901 | |
| MP2/CBS | yes | -2.304 | |
| MP2/TZ | yes | -1.508 | |
| MP2/aDZ | yes | -1.82 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -2.008 | |
| PM6-D3H4X/N/A | no | -1.71 |