09 MeNH2 ... MeOHFrom 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:
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N -0.893451216 -0.043844322 -0.042997455 H 0.096948261 -0.256059448 -0.071069928 H -1.368438791 -0.933390652 0.033837726 C -1.175782475 0.757907695 1.145237192 H -2.241626604 0.972216010 1.195024643 H -0.880789552 0.304246738 2.097209096 H -0.663005722 1.714329397 1.060809164 O 2.284459531 -0.047476498 0.027825216 H 2.566485650 0.322472267 -0.812038864 C 2.670373379 0.864107763 1.047261378 H 2.347190330 0.434475090 1.990327922 H 3.751428617 1.003191232 1.086301345 H 2.191898817 1.837705608 0.932084843 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -3.059 | |
| CCSD(T)/CBS(haTZ) | yes | -3.085 | |
| CCSD(T)/CBS(haD->TZ) | yes | -3.113 | |
| MP2/cc-pVTZ | yes | -2.547 | |
| MP2/aug-cc-pVDZ | yes | -2.637 | |
| MP2/CBS | yes | -3.059 | |
| MP2C/CBS | yes | -3.08 | |
| SCS-MP2/CBS | yes | -2.505 | |
| SCS-MI-MP2/CBS | yes | -2.78 | |
| DW-MP2/CBS | yes | -2.988 | |
| MP3/CBS | yes | -2.914 | |
| MP2.5/CBS | yes | -2.987 | |
| CCSD/CBS | yes | -2.777 | |
| SCS-CCSD/CBS | yes | -3.018 | |
| SCS-MI-CCSD/CBS | yes | -3.109 |