05 fluoromethane ... methane 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: induction, fluorine Structure:
10
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 0.347002810 -0.199547357 -3.430807984 H 0.266632512 -0.154111429 -4.512307896 H -0.511812799 -0.724516051 -3.024771713 H 1.257744054 -0.725157640 -3.159935450 H 0.372604362 0.807216874 -3.026144667 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.111 |