15 iodomethane ... fmdh 1.25From 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 1.25) Tags: X-bond, iodine Structure:
9
C -0.095501280 -0.091133031 -0.141315705 I 1.830395880 0.396977839 0.615165203 H -0.179397714 -1.169911689 -0.184336422 H -0.836289841 0.323841164 0.530854584 H -0.191259588 0.340771952 -1.129757270 O 5.790278782 0.964213136 1.509846984 C 6.366160260 0.373689668 0.622228845 H 7.464273694 0.333851237 0.571600186 H 5.817644652 -0.150226870 -0.174633805 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.073 |