33 HF ... methanol 2.00From 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 2.0) Tags: H-bond(X-O), fluorine Structure:
8
F 0.324738231 -0.000096172 0.367513243 H 0.106356599 -0.000015606 1.274535595 O -0.451980816 0.000313290 4.679610939 H -1.295714376 0.000127849 5.135579764 C 0.597250105 0.000186554 5.643338148 H 1.528640098 0.000227571 5.087612874 H 0.564780479 0.889336543 6.271163099 H 0.564749889 -0.889093311 6.270977419 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.971 |