15 iodomethane ... fmdh 1.50From 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 1.5) 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 6.668047137 1.089949478 1.708166827 C 7.243928615 0.499426010 0.820548688 H 8.342042049 0.459587579 0.769920029 H 6.695413007 -0.024490528 0.023686038 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.328 |