33 HF ... methanol 1.10From 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 1.1) Tags: H-bond(X-O), fluorine Structure:
8
F 0.324738231 -0.000096172 0.367513243 H 0.106356599 -0.000015606 1.274535595 O -0.200736261 0.000165291 3.147371441 H -1.044469821 -0.000020150 3.603340266 C 0.848494660 0.000038555 4.111098650 H 1.779884653 0.000079572 3.555373376 H 0.816025034 0.889188544 4.738923601 H 0.815994444 -0.889241310 4.738737921 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8.794 |