08 trichloromethane ... methane 1.10From 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 1.1) 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 -0.000024470 0.000644345 -2.442662035 H 0.000023218 -0.001224666 -3.528418089 H -0.885501652 -0.510089660 -2.077530514 H 0.885621968 -0.509939377 -2.077494086 H -0.000094613 1.023820741 -2.080149836 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.824 |