34 HCl ... methanol 0.95From 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 0.95) Tags: H-bond(X-O), iodine Structure:
8
Cl 0.377733920 -0.000000483 0.006430557 H 0.049409273 -0.000001882 1.255616511 O -0.208684599 0.000006661 2.991797639 H -1.020898046 -0.000005807 3.503015623 C 0.896096257 0.000000670 3.890548848 H 1.792727405 -0.000000848 3.279383720 H 0.904455797 0.888980995 4.520188180 H 0.904451453 -0.888981999 4.520184913 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.125 |