33 HF ... methanol 1.00From 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 1.0) Tags: H-bond(X-O), fluorine Structure:
8
F 0.324738231 -0.000096172 0.367513243 H 0.106356599 -0.000015606 1.274535595 O -0.172804018 0.000148837 2.977023926 H -1.016537578 -0.000036604 3.432992751 C 0.876426903 0.000022101 3.940751135 H 1.807816896 0.000063118 3.385025861 H 0.843957277 0.889172090 4.568576086 H 0.843926687 -0.889257764 4.568390406 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -9.498 |