34 HCl ... methanol 1.25From 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 1.25) Tags: H-bond(X-O), iodine Structure:
8
Cl 0.377733920 -0.000000483 0.006430557 H 0.049409273 -0.000001882 1.255616511 O -0.290183284 0.000009358 3.540034128 H -1.102396731 -0.000003110 4.051252112 C 0.814597572 0.000003367 4.438785337 H 1.711228720 0.000001849 3.827620209 H 0.822957112 0.888983692 5.068424669 H 0.822952768 -0.888979302 5.068421402 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.793 |