34 HCl ... methanol 0.80From 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 0.8) Tags: H-bond(X-O), iodine Structure:
8
Cl 0.377733920 -0.000000483 0.006430557 H 0.049409273 -0.000001882 1.255616511 O -0.167935257 0.000005312 2.717679394 H -0.980148704 -0.000007156 3.228897378 C 0.936845599 -0.000000679 3.616430603 H 1.833476747 -0.000002197 3.005265475 H 0.945205139 0.888979646 4.246069935 H 0.945200795 -0.888983348 4.246066668 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.784 |