33 HF ... methanol 1.05From 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 1.05) Tags: H-bond(X-O), fluorine Structure:
8
F 0.324738231 -0.000096172 0.367513243 H 0.106356599 -0.000015606 1.274535595 O -0.186778230 0.000157069 3.062247025 H -1.030511790 -0.000028372 3.518215850 C 0.862452691 0.000030333 4.025974234 H 1.793842684 0.000071350 3.470248960 H 0.829983065 0.889180322 4.653799185 H 0.829952475 -0.889249532 4.653613505 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -9.237 |