06 MeOH ... MeNH2 (2.00)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 2.0) 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 4.198303375 -0.147980875 -0.008164408 H 4.568922927 0.359795631 0.784967983 H 4.569046215 0.316357692 -0.827423242 C 4.676055311 -1.534014322 0.029296797 H 4.284170474 -2.068039599 -0.832894932 H 5.762766467 -1.640749490 0.032331292 H 4.283928910 -2.020744491 0.918928944 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.27 |