05 fluoromethane ... methane 1.05From 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 1.05) 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 0.078965683 -0.045342924 -2.008447045 H -0.001404615 0.000093004 -3.089946957 H -0.779849926 -0.570311618 -1.602410774 H 0.989706927 -0.570953207 -1.737574511 H 0.104567235 0.961421307 -1.603783728 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.625 |