15 iodomethane ... fmdh 0.90From 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 0.9) 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 4.681538618 0.805391127 1.259342197 C 5.257420096 0.214867659 0.371724058 H 6.355533530 0.175029228 0.321095399 H 4.708904488 -0.309048879 -0.425138592 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.817 |