34 HCl ... methanol 1.10From 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 1.1) Tags: H-bond(X-O), iodine Structure:
8
Cl 0.377733920 -0.000000483 0.006430557 H 0.049409273 -0.000001882 1.255616511 O -0.249433941 0.000008010 3.265915883 H -1.061647388 -0.000004458 3.777133867 C 0.855346915 0.000002019 4.164667092 H 1.751978063 0.000000501 3.553501964 H 0.863706455 0.888982344 4.794306424 H 0.863702111 -0.888980650 4.794303157 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -5.906 |