06 MeOH ... MeNH2 (0.95)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 0.95) 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 2.133698919 -0.032646019 -0.003175092 H 2.504318471 0.475130487 0.789957299 H 2.504441759 0.431692548 -0.822433926 C 2.611450855 -1.418679466 0.034286113 H 2.219566018 -1.952704743 -0.827905616 H 3.698162011 -1.525414634 0.037320608 H 2.219324454 -1.905409635 0.923918260 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.47 |