38 HCl ... methylamine 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), bromine Structure:
9
Cl -0.107209379 -0.167310542 -0.020023104 H 0.009530218 0.008128887 1.304817825 N 0.071160610 0.075383482 3.149812669 H 1.022830096 0.096831837 3.492568585 C -0.616011196 -1.136932985 3.610341440 H -1.629743957 -1.134330696 3.219313546 H -0.107504890 -2.004789107 3.199471144 H -0.658026355 -1.235119972 4.695143632 H -0.386476576 0.902436644 3.510604477 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -10.789 |