16 F3chloromethane ... fmdh 1.50From 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 1.5) 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 6.336888349 1.513106225 1.073133155 C 6.884718632 0.482521540 0.748848530 H 7.975670765 0.360349545 0.814135544 H 6.317355332 -0.382253616 0.372905072 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.447 |