33 HF ... methanol 1.50From 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 1.5) Tags: H-bond(X-O), fluorine Structure:
8
F 0.324738231 -0.000096172 0.367513243 H 0.106356599 -0.000015606 1.274535595 O -0.312400508 0.000231068 3.828366774 H -1.156134068 0.000045627 4.284335599 C 0.736830413 0.000104332 4.792093983 H 1.668220406 0.000145349 4.236368709 H 0.704360787 0.889254321 5.419918934 H 0.704330197 -0.889175533 5.419733254 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.535 |