34 HCl ... methanol 1.05From 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 1.05) Tags: H-bond(X-O), iodine Structure:
8
Cl 0.377733920 -0.000000483 0.006430557 H 0.049409273 -0.000001882 1.255616511 O -0.235850827 0.000007560 3.174543135 H -1.048064274 -0.000004908 3.685761119 C 0.868930029 0.000001569 4.073294344 H 1.765561177 0.000000051 3.462129216 H 0.877289569 0.888981894 4.702933676 H 0.877285225 -0.888981100 4.702930409 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.157 |