36 HI ... methanol 1.25From 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 1.25) 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 -0.368115470 -0.000260707 3.705883109 H -1.125760904 -0.000016672 4.295538093 C 0.813515972 -0.000080441 4.498838966 H 1.651526365 -0.000181854 3.808624967 H 0.882751916 0.888842628 5.125604825 H 0.882798897 -0.888774196 5.125925038 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.043 |