18 F3iodomethane ... 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, iodine Structure:
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C -0.082218020 -0.061558741 -0.106808480 I 1.901225752 0.399212623 0.532188762 F -0.250022308 -1.377895721 -0.214057562 F -0.977880861 0.400686285 0.761715653 F -0.335197352 0.485382328 -1.293788995 O 5.046953083 0.872817386 1.221551479 C 5.794239592 0.270916601 0.480069395 H 6.885783291 0.332143801 0.588782869 H 5.414760535 -0.363197811 -0.334427926 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.694 |