33 HF ... methanol 0.85From 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 0.85) Tags: H-bond(X-O), fluorine Structure:
8
F 0.324738231 -0.000096172 0.367513243 H 0.106356599 -0.000015606 1.274535595 O -0.130946107 0.000124180 2.721749359 H -0.974679667 -0.000061261 3.177718184 C 0.918284814 -0.000002556 3.685476568 H 1.849674807 0.000038461 3.129751294 H 0.885815188 0.889147433 4.313301519 H 0.885784598 -0.889282421 4.313115839 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.644 |