08 trichloromethane ... methane 1.00From 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 1.0) 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 -0.000023477 0.000512590 -2.050951410 H 0.000024211 -0.001356421 -3.136707464 H -0.885500659 -0.510221415 -1.685819889 H 0.885622961 -0.510071132 -1.685783461 H -0.000093620 1.023688986 -1.688439211 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.117 |