33 HF ... methanol 0.95From 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 0.95) Tags: H-bond(X-O), fluorine Structure:
8
F 0.324738231 -0.000096172 0.367513243 H 0.106356599 -0.000015606 1.274535595 O -0.158862168 0.000140624 2.891998192 H -1.002595728 -0.000044817 3.347967017 C 0.890368753 0.000013888 3.855725401 H 1.821758746 0.000054905 3.300000127 H 0.857899127 0.889163877 4.483550352 H 0.857868537 -0.889265977 4.483364672 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -9.453 |