38 HCl ... methylamine 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), bromine Structure:
9
Cl -0.107209379 -0.167310542 -0.020023104 H 0.009530218 0.008128887 1.304817825 N 0.121582746 0.130406990 4.659272187 H 1.073252232 0.151855345 5.002028103 C -0.565589060 -1.081909477 5.119800958 H -1.579321821 -1.079307188 4.728773064 H -0.057082754 -1.949765599 4.708930662 H -0.607604219 -1.180096464 6.204603150 H -0.336054440 0.957460152 5.020063995 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.47 |