18 F3iodomethane ... 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, 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 6.395080521 1.075784620 1.516983567 C 7.142367030 0.473883835 0.775501483 H 8.233910729 0.535111035 0.884214957 H 6.762887973 -0.160230577 -0.038995838 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.967 |