36 HI ... methanol 0.85From 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 0.85) 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 -0.258900789 -0.000174137 2.912892677 H -1.016546223 0.000069898 3.502547661 C 0.922730653 0.000006129 3.705848534 H 1.760741046 -0.000095284 3.015634535 H 0.991966597 0.888929198 4.332614393 H 0.992013578 -0.888687626 4.332934606 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.563 |