38 HCl ... methylamine 1.05From 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 1.05) Tags: H-bond(X-O), bromine Structure:
9
Cl -0.107209379 -0.167310542 -0.020023104 H 0.009530218 0.008128887 1.304817825 N 0.068359380 0.072326620 3.065953807 H 1.020028866 0.093774975 3.408709723 C -0.618812426 -1.139989847 3.526482578 H -1.632545187 -1.137387558 3.135454684 H -0.110306120 -2.007845969 3.115612282 H -0.660827585 -1.238176834 4.611284770 H -0.389277806 0.899379782 3.426745615 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -11.162 |