16 F3chloromethane ... fmdh 1.25From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.25) 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 5.536678221 1.357535554 0.934993084 C 6.084508504 0.326950869 0.610708459 H 7.175460637 0.204778874 0.675995473 H 5.517145204 -0.537824287 0.234765001 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.083 |