05 fluoromethane ... methane 0.80From 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 0.8) 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 -0.083381747 0.048057171 -1.146937128 H -0.163752045 0.093493099 -2.228437040 H -0.942197356 -0.476911523 -0.740900857 H 0.827359497 -0.477553112 -0.876064594 H -0.057780195 1.054821402 -0.742273811 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 0.759 |