38 HCl ... methylamine 1.00From 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 1.0) Tags: H-bond(X-O), bromine Structure:
9
Cl -0.107209379 -0.167310542 -0.020023104 H 0.009530218 0.008128887 1.304817825 N 0.065554814 0.069266118 2.981995067 H 1.017224300 0.090714473 3.324750983 C -0.621616992 -1.143050349 3.442523838 H -1.635349753 -1.140448060 3.051495944 H -0.113110686 -2.010906471 3.031653542 H -0.663632151 -1.241237336 4.527326030 H -0.392082372 0.896319280 3.342786875 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -11.313 |