34 HCl ... methanol 2.00From 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 2.0) Tags: H-bond(X-O), iodine Structure:
8
Cl 0.377733920 -0.000000483 0.006430557 H 0.049409273 -0.000001882 1.255616511 O -0.493929995 0.000016102 4.910625350 H -1.306143442 0.000003634 5.421843334 C 0.610850861 0.000010111 5.809376559 H 1.507482009 0.000008593 5.198211431 H 0.619210401 0.888990436 6.439015891 H 0.619206057 -0.888972558 6.439012624 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.271 |