16 F3chloromethane ... fmdh 1.05From 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 1.05) 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 4.940246703 1.241581946 0.832031263 C 5.488076986 0.210997261 0.507746638 H 6.579029119 0.088825266 0.573033652 H 4.920713686 -0.653777895 0.131803180 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.009 |