05 fluoromethane ... 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, fluorine Structure:
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C 0.005918650 -0.003496527 1.853878993 F -1.172542855 0.674817567 1.614587488 H 0.830709843 0.546048289 1.407962789 H -0.056058041 -0.993747823 1.410355380 H 0.156078035 -0.088328739 2.927069055 C 0.632758458 -0.363945430 -4.947193697 H 0.552388160 -0.318509502 -6.028693609 H -0.226057151 -0.888914124 -4.541157426 H 1.543499702 -0.889555713 -4.676321163 H 0.658360010 0.642818801 -4.542530380 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.023 |