08 trichloromethane ... methane 2.00From 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 2.0) 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 -0.000033043 0.001781404 -5.823159317 H 0.000014645 -0.000087607 -6.908915371 H -0.885510225 -0.508952601 -5.458027796 H 0.885613395 -0.508802318 -5.457991368 H -0.000103186 1.024957800 -5.460647118 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.025 |