33 HF ... methanol 1.25From 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 1.25) Tags: H-bond(X-O), fluorine Structure:
8
F 0.324738231 -0.000096172 0.367513243 H 0.106356599 -0.000015606 1.274535595 O -0.242610353 0.000189957 3.402744691 H -1.086343913 0.000004516 3.858713516 C 0.806620568 0.000063221 4.366471900 H 1.738010561 0.000104238 3.810746626 H 0.774150942 0.889213210 4.994296851 H 0.774120352 -0.889216644 4.994111171 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.072 |