38 HCl ... methylamine 0.95From 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 0.95) Tags: H-bond(X-O), bromine Structure:
9
Cl -0.107209379 -0.167310542 -0.020023104 H 0.009530218 0.008128887 1.304817825 N 0.062756921 0.066212897 2.898236083 H 1.014426407 0.087661252 3.240991999 C -0.624414885 -1.146103570 3.358764854 H -1.638147646 -1.143501281 2.967736960 H -0.115908579 -2.013959692 2.947894558 H -0.666430044 -1.244290557 4.443567046 H -0.394880265 0.893266059 3.259027891 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -11.13 |