36 HI ... methanol 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: H-bond(X-O), chlorine Structure:
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I 0.494360760 0.000136728 -0.299186147 H -0.026818451 0.000009824 1.227779722 O -0.272556125 -0.000184961 3.012041899 H -1.030201559 0.000059074 3.601696883 C 0.909075317 -0.000004695 3.804997756 H 1.747085710 -0.000106108 3.114783757 H 0.978311261 0.888918374 4.431763615 H 0.978358242 -0.888698450 4.432083828 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.356 |