06 MeOH ... MeNH2 (1.10)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 1.1) Tags: h-bond Structure:
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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 2.428642413 -0.049122427 -0.003887851 H 2.799261965 0.458654079 0.789244540 H 2.799385253 0.415216140 -0.823146685 C 2.906394349 -1.435155874 0.033573354 H 2.514509512 -1.969181151 -0.828618375 H 3.993105505 -1.541891042 0.036607849 H 2.514267948 -1.921886043 0.923205501 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.97 |