38 HCl ... methylamine 0.80From 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 0.8) Tags: H-bond(X-O), bromine Structure:
9
Cl -0.107209379 -0.167310542 -0.020023104 H 0.009530218 0.008128887 1.304817825 N 0.054353231 0.057042313 2.646659497 H 1.006022717 0.078490668 2.989415413 C -0.632818575 -1.155274154 3.107188268 H -1.646551336 -1.152671865 2.716160374 H -0.124312269 -2.023130276 2.696317972 H -0.674833734 -1.253461141 4.191990460 H -0.403283955 0.884095475 3.007451305 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.674 |