07 trifluoromethane ... methane 2.00From 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 2.0) Tags: induction, bromine Structure:
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C 0.000023411 0.000105759 2.053285735 F -1.082526715 0.625339904 1.589816968 F 1.082627682 0.625237764 1.589922249 F -0.000023860 -1.249820225 1.589264753 H -0.000041960 -0.000280062 3.138092074 C -0.000047553 -0.000418544 -5.514713708 H -0.000041101 -0.000229972 -6.600241638 H -0.885696024 -0.511936554 -5.151433587 H 0.885690024 -0.511781527 -5.151423214 H -0.000138929 1.022214906 -5.151147677 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.012 |