38 HCl ... methylamine 0.90From 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 0.9) Tags: H-bond(X-O), bromine Structure:
9
Cl -0.107209379 -0.167310542 -0.020023104 H 0.009530218 0.008128887 1.304817825 N 0.059955691 0.063156036 2.814377221 H 1.011625177 0.084604391 3.157133137 C -0.627216115 -1.149160431 3.274905992 H -1.640948876 -1.146558142 2.883878098 H -0.118709809 -2.017016553 2.864035696 H -0.669231274 -1.247347418 4.359708184 H -0.397681495 0.890209198 3.175169029 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -10.458 |