12 MeNH2 ... Water (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:
10
N -0.533463968 -0.279593512 0.106995757 H -0.629151376 -1.248424552 0.382848668 H -1.122603635 -0.166159444 -0.707764101 C -1.016909428 0.588486102 1.187373456 H -0.912759674 1.625551742 0.879521158 H -2.054737265 0.415082130 1.478503595 H -0.385023376 0.448800896 2.060614186 O 3.051471119 1.288382718 0.176055628 H 2.233953711 0.792110230 0.002902726 H 3.633372568 1.029884848 -0.539690465 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.15 |