18 Water ... 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: 2 h-bond Structure:
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O -0.552831024 -0.101697490 -0.000498788 H -0.871759633 0.801792198 0.000144400 H 0.412659497 -0.001832248 -0.000251810 N 2.364020987 0.096622683 0.000146801 C 3.059927626 0.062651891 1.144894647 H 2.475255075 0.086262833 2.055762675 C 4.448951218 -0.002530541 1.194890711 H 4.954857599 -0.027384696 2.149219833 C 5.160114363 -0.035656339 -0.000020435 H 6.239954314 -0.087429892 -0.000100863 C 4.448806065 -0.002597196 -1.194821732 H 4.954603012 -0.027470223 -2.149220333 C 3.059776051 0.062597795 -1.144675472 H 2.475007168 0.086198450 -2.055468025 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -6.857 | |
| CCSD(T)/CBS(haTZ) | yes | -6.931 | |
| CCSD(T)/CBS(haD->TZ) | yes | -6.975 | |
| MP2/cc-pVTZ | yes | -5.921 | |
| MP2/aug-cc-pVDZ | yes | -6.334 | |
| MP2/CBS | yes | -7.069 | |
| MP2C/CBS | yes | -6.955 | |
| SCS-MP2/CBS | yes | -6.384 | |
| SCS-MI-MP2/CBS | yes | -6.735 | |
| DW-MP2/CBS | yes | -7.068 | |
| MP3/CBS | yes | -6.611 | |
| MP2.5/CBS | yes | -6.84 | |
| CCSD/CBS | yes | -6.509 | |
| SCS-CCSD/CBS | yes | -6.716 | |
| SCS-MI-CCSD/CBS | yes | -6.875 |