36 HI ... methanol 0.95From 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 0.95) 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 -0.286207460 -0.000195782 3.111162072 H -1.043852894 0.000048253 3.700817056 C 0.895423982 -0.000015516 3.904117929 H 1.733434375 -0.000116929 3.213903930 H 0.964659926 0.888907553 4.530883788 H 0.964706907 -0.888709271 4.531204001 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.77 |