33 HF ... methanol 0.80From 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 0.8) Tags: H-bond(X-O), fluorine Structure:
8
F 0.324738231 -0.000096172 0.367513243 H 0.106356599 -0.000015606 1.274535595 O -0.116988076 0.000115958 2.636624942 H -0.960721636 -0.000069483 3.092593767 C 0.932242845 -0.000010778 3.600352151 H 1.863632838 0.000030239 3.044626877 H 0.899773219 0.889139211 4.228177102 H 0.899742629 -0.889290643 4.227991422 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.241 |