36 HI ... methanol 1.05From 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 1.05) 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 -0.313510130 -0.000217424 3.309402418 H -1.071155564 0.000026611 3.899057402 C 0.868121312 -0.000037158 4.102358275 H 1.706131705 -0.000138571 3.412144276 H 0.937357256 0.888885911 4.729124134 H 0.937404237 -0.888730913 4.729444347 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.895 |