03 Water ... 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:
10
O -0.687464896 -0.111744327 -0.019625472 H -1.046121544 0.775938208 0.012706845 H 0.274042519 0.025850654 -0.003497262 N 4.294895654 0.184499083 0.015686433 H 4.590260085 -0.368138892 -0.779104430 H 4.604976149 -0.326222008 0.832545926 C 4.954230931 1.492863048 -0.024555205 H 4.643688509 2.074588008 0.839960215 H 6.045540221 1.453568076 -0.033510874 H 4.627518659 2.028780517 -0.912379017 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.14 |