36 HI ... methanol 1.50From 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 1.5) 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 -0.436372145 -0.000314811 4.201483974 H -1.194017579 -0.000070776 4.791138958 C 0.745259297 -0.000134545 4.994439831 H 1.583269690 -0.000235958 4.304225832 H 0.814495241 0.888788524 5.621205690 H 0.814542222 -0.888828300 5.621525903 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.884 |