36 HI ... methanol 2.00From 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 2.0) 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 -0.572885495 -0.000423019 5.192685703 H -1.330530929 -0.000178984 5.782340687 C 0.608745947 -0.000242753 5.985641560 H 1.446756340 -0.000344166 5.295427561 H 0.677981891 0.888680316 6.612407419 H 0.678028872 -0.888936508 6.612727632 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.734 |