38 HCl ... methylamine 1.25From 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 1.25) Tags: H-bond(X-O), bromine Structure:
9
Cl -0.107209379 -0.167310542 -0.020023104 H 0.009530218 0.008128887 1.304817825 N 0.079564299 0.084554067 3.401389255 H 1.031233785 0.106002422 3.744145171 C -0.607607507 -1.127762400 3.861918026 H -1.621340268 -1.125160111 3.470890132 H -0.099101201 -1.995618522 3.451047730 H -0.649622666 -1.225949387 4.946720218 H -0.378072887 0.911607229 3.762181063 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -9.043 |