66 MeNH2 ... PyridineFrom 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: mixed Structure:
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N -0.541059198 0.029576202 -0.208995077 H 0.055553351 -0.786118099 -0.130293346 H -1.469669404 -0.274708452 0.053143382 C -0.078799266 1.042390365 0.738458862 H -0.720152936 1.919413767 0.671980262 H -0.050758189 0.723822930 1.785514529 H 0.926430724 1.356603792 0.461999188 N 2.341850221 -1.256800102 0.030152998 C 2.680286537 -0.444456037 -0.981559478 H 2.137619318 -0.588994018 -1.906940837 C 3.651615799 0.547677758 -0.881192474 H 3.876468239 1.172018045 -1.734043167 C 4.312455866 0.717219196 0.331071964 H 5.070309811 1.479456532 0.447456093 C 3.972322957 -0.117743329 1.390194917 H 4.454911363 -0.027281090 2.352895571 C 2.988541392 -1.082532337 1.191011536 H 2.702457062 -1.746279945 1.997622193 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -3.968 | |
| CCSD(T)/CBS(haTZ) | yes | -3.963 | |
| CCSD(T)/CBS(haD->TZ) | yes | -3.966 | |
| MP2/cc-pVTZ | yes | -3.667 | |
| MP2/aug-cc-pVDZ | yes | -3.936 | |
| MP2/CBS | yes | -4.552 | |
| MP2C/CBS | yes | -4.026 | |
| SCS-MP2/CBS | yes | -3.42 | |
| SCS-MI-MP2/CBS | yes | -3.733 | |
| DW-MP2/CBS | yes | -3.972 | |
| MP3/CBS | yes | -3.484 | |
| MP2.5/CBS | yes | -4.018 | |
| CCSD/CBS | yes | -3.363 | |
| SCS-CCSD/CBS | yes | -3.955 | |
| SCS-MI-CCSD/CBS | yes | -4.043 |