03 Water ... MeNH2 (0.90)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 0.9) Tags: h-bond Structure:
10
O -0.687464896 -0.111744327 -0.019625472 H -1.046121544 0.775938208 0.012706845 H 0.274042519 0.025850654 -0.003497262 N 2.083481386 0.097244615 0.005135663 H 2.378845817 -0.455393360 -0.789655200 H 2.393561881 -0.413476476 0.821995156 C 2.742816663 1.405608580 -0.035105975 H 2.432274241 1.987333540 0.829409445 H 3.834125953 1.366313608 -0.044061644 H 2.416104391 1.941526049 -0.922929787 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.49 |