38 HCl ... methylamine 1.50From 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 1.5) Tags: H-bond(X-O), bromine Structure:
9
Cl -0.107209379 -0.167310542 -0.020023104 H 0.009530218 0.008128887 1.304817825 N 0.093570448 0.099838374 3.820683566 H 1.045239934 0.121286729 4.163439482 C -0.593601358 -1.112478093 4.281212337 H -1.607334119 -1.109875804 3.890184443 H -0.085095052 -1.980334215 3.870342041 H -0.635616517 -1.210665080 5.366014529 H -0.364066738 0.926891536 4.181475374 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.001 |