06 MeOH ... MeNH2 (1.50)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 1.5) 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 3.215158396 -0.093059515 -0.005788543 H 3.585777948 0.414716991 0.787343848 H 3.585901236 0.371279052 -0.825047377 C 3.692910332 -1.479092962 0.031672662 H 3.301025495 -2.013118239 -0.830519067 H 4.779621488 -1.585828130 0.034707157 H 3.300783931 -1.965823131 0.921304809 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.35 |