15 iodomethane ... fmdh 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: X-bond, iodine Structure:
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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 4.998224919 0.850755006 1.330893167 C 5.574106397 0.260231538 0.443275028 H 6.672219831 0.220393107 0.392646369 H 5.025590789 -0.263685000 -0.353587622 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.342 |