34 HCl ... methanol 1.50From 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 1.5) Tags: H-bond(X-O), iodine Structure:
8
Cl 0.377733920 -0.000000483 0.006430557 H 0.049409273 -0.000001882 1.255616511 O -0.358098854 0.000011606 3.996897869 H -1.170312301 -0.000000862 4.508115853 C 0.746682002 0.000005615 4.895649078 H 1.643313150 0.000004097 4.284483950 H 0.755041542 0.888985940 5.525288410 H 0.755037198 -0.888977054 5.525285143 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.048 |