08 trichloromethane ... 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, 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 -0.000023976 0.000578768 -2.247700132 H 0.000023712 -0.001290243 -3.333456186 H -0.885501158 -0.510155237 -1.882568611 H 0.885622462 -0.510004954 -1.882532183 H -0.000094119 1.023755164 -1.885187933 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.983 |