36 HI ... methanol 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: 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 -0.299845151 -0.000206592 3.210183180 H -1.057490585 0.000037443 3.799838164 C 0.881786291 -0.000026326 4.003139037 H 1.719796684 -0.000127739 3.312925038 H 0.951022235 0.888896743 4.629904896 H 0.951069216 -0.888720081 4.630225109 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.921 |