33 HF ... methanol 0.90From 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 0.9) Tags: H-bond(X-O), fluorine Structure:
8
F 0.324738231 -0.000096172 0.367513243 H 0.106356599 -0.000015606 1.274535595 O -0.144904137 0.000132402 2.806873775 H -0.988637697 -0.000053039 3.262842600 C 0.904326784 0.000005666 3.770600984 H 1.835716777 0.000046683 3.214875710 H 0.871857158 0.889155655 4.398425935 H 0.871826568 -0.889274199 4.398240255 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8.922 |