15 iodomethane ... fmdh 0.80From 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 0.8) 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 4.364755714 0.760013411 1.187769400 C 4.940637192 0.169489943 0.300151261 H 6.038750626 0.129651512 0.249522602 H 4.392121584 -0.354426595 -0.496711389 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | 2.526 |