05 fluoromethane ... methane 1.25From 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 1.25) 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 0.200245247 -0.115116267 -2.652026969 H 0.119874949 -0.069680339 -3.733526881 H -0.658570362 -0.640084961 -2.245990698 H 1.110986491 -0.640726550 -2.381154435 H 0.225846799 0.891647964 -2.247363652 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.293 |