03 Water ... MeNH2 (1.05)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 1.05) Tags: h-bond Structure:
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O -0.687464896 -0.111744327 -0.019625472 H -1.046121544 0.775938208 0.012706845 H 0.274042519 0.025850654 -0.003497262 N 2.385037877 0.109142952 0.006574404 H 2.680402308 -0.443495023 -0.788216459 H 2.695118372 -0.401578139 0.823433897 C 3.044373154 1.417506917 -0.033667234 H 2.733830732 1.999231877 0.830848186 H 4.135682444 1.378211945 -0.042622903 H 2.717660882 1.953424386 -0.921491046 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.65 |