08 trichloromethane ... 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, iodine Structure:
10
C -0.000028509 -0.000461929 2.158149022 Cl -1.454063734 0.838777303 1.616235012 Cl 1.454144531 0.838659727 1.616208515 Cl -0.000087400 -1.679795034 1.617802938 H 0.000005696 0.000267325 3.239305949 C -0.000021421 0.000239906 -1.240255582 H 0.000026267 -0.001629105 -2.326011636 H -0.885498603 -0.510494099 -0.875124061 H 0.885625017 -0.510343816 -0.875087633 H -0.000091564 1.023416302 -0.877743383 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 1.629 |