06 MeOH ... MeNH2 (1.00)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.0) Tags: h-bond Structure:
13
O -0.706920192 0.045830367 0.006386104 H 0.265623615 0.071710143 0.001339293 C -1.076670667 -1.313915813 0.001614280 H -2.162923576 -1.363195770 0.005865424 H -0.723405945 -1.844651676 -0.887743498 H -0.716079778 -1.852820828 0.883079775 N 2.231913573 -0.038132577 -0.003412437 H 2.602533125 0.469643929 0.789719954 H 2.602656413 0.426205990 -0.822671271 C 2.709665509 -1.424166024 0.034048768 H 2.317780672 -1.958191301 -0.828142961 H 3.796376665 -1.530901192 0.037083263 H 2.317539108 -1.910896193 0.923680915 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.54 |