12 MeNH2 ... WaterFrom Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructureDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) 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 2.093268413 0.917311363 0.212097251 H 1.275751005 0.421038875 0.038944349 H 2.675169862 0.658813493 -0.503648842 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -7.266 | |
| CCSD(T)/CBS(haTZ) | yes | -7.347 | |
| CCSD(T)/CBS(haD->TZ) | yes | -7.402 | |
| MP2/cc-pVTZ | yes | -6.461 | |
| MP2/aug-cc-pVDZ | yes | -6.646 | |
| MP2/CBS | yes | -7.52 | |
| MP2C/CBS | yes | -7.526 | |
| SCS-MP2/CBS | yes | -6.704 | |
| SCS-MI-MP2/CBS | yes | -7.176 | |
| DW-MP2/CBS | yes | -7.518 | |
| MP3/CBS | yes | -7.085 | |
| MP2.5/CBS | yes | -7.303 | |
| CCSD/CBS | yes | -6.916 | |
| SCS-CCSD/CBS | yes | -7.131 | |
| SCS-MI-CCSD/CBS | yes | -7.323 |