36 HI ... methanol 0.80From 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 0.8) 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 -0.245253455 -0.000163320 2.813801553 H -1.002898889 0.000080715 3.403456537 C 0.936377987 0.000016946 3.606757410 H 1.774388380 -0.000084467 2.916543411 H 1.005613931 0.888940015 4.233523269 H 1.005660912 -0.888676809 4.233843482 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.234 |