10 MeNH2 ... MeNH2From 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 -0.638641380 0.470916372 0.044568477 H 0.189954359 -0.113937162 -0.005773605 H -1.300468945 0.081256802 -0.613668480 C -1.198658820 0.391398577 1.391946599 H -2.092737771 1.009244715 1.453167495 H -1.462745512 -0.615843668 1.729452190 H -0.480275539 0.798674912 2.101087305 N 2.398893475 -0.455521151 0.197044518 H 2.695162145 -0.180983416 -0.730940725 H 3.022443142 -1.203211467 0.472239381 C 2.559123451 0.679689442 1.110719822 H 2.288933147 0.364993662 2.116372931 H 3.566533762 1.101466001 1.147691556 H 1.866583068 1.465464924 0.818062576 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -4.16 | |
| CCSD(T)/CBS(haTZ) | yes | -4.193 | |
| CCSD(T)/CBS(haD->TZ) | yes | -4.223 | |
| MP2/cc-pVTZ | yes | -3.646 | |
| MP2/aug-cc-pVDZ | yes | -3.647 | |
| MP2/CBS | yes | -4.29 | |
| MP2C/CBS | yes | -4.331 | |
| SCS-MP2/CBS | yes | -3.472 | |
| SCS-MI-MP2/CBS | yes | -3.798 | |
| DW-MP2/CBS | yes | -4.119 | |
| MP3/CBS | yes | -3.926 | |
| MP2.5/CBS | yes | -4.108 | |
| CCSD/CBS | yes | -3.75 | |
| SCS-CCSD/CBS | yes | -4.137 | |
| SCS-MI-CCSD/CBS | yes | -4.25 |