38 HCl ... methylamine 0.85From 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 0.85) Tags: H-bond(X-O), bromine Structure:
9
Cl -0.107209379 -0.167310542 -0.020023104 H 0.009530218 0.008128887 1.304817825 N 0.057154461 0.060099174 2.730518359 H 1.008823947 0.081547529 3.073274275 C -0.630017345 -1.152217293 3.191047130 H -1.643750106 -1.149615004 2.800019236 H -0.121511039 -2.020073415 2.780176834 H -0.672032504 -1.250404280 4.275849322 H -0.400482725 0.887152336 3.091310167 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -9.078 |