26 Uracil ... Uracil (pi-pi)From 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: dispersion pi-pi Structure:
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N 1.376901114 0.839747467 0.734624939 H 1.051812405 1.386223848 1.523355628 C 1.308982712 1.457529813 -0.520654996 O 0.920561362 2.611077765 -0.625976731 N 2.011422932 -1.213208303 -0.098071819 H 1.727285511 0.990842685 -2.611995560 C 2.025736871 -0.697171229 -1.364397399 H 2.297516982 -1.391060038 -2.145645314 C 1.714512349 0.591937798 -1.612487223 H 2.129454216 -2.201520905 0.056829125 C 1.645945031 -0.485205977 1.018718301 O 1.561116018 -0.971816376 2.129809048 N -1.355460893 -0.836045936 0.734624939 H -1.030372184 -1.382522317 1.523355628 C -1.287542491 -1.453828282 -0.520654996 O -0.899121141 -2.607376234 -0.625976731 N -1.989982711 1.216909834 -0.098071819 H -1.705845290 -0.987141154 -2.611995560 C -2.004296650 0.700872760 -1.364397399 H -2.276076761 1.394761569 -2.145645314 C -1.693072128 -0.588236267 -1.612487223 H -2.108013995 2.205222436 0.056829125 C -1.624504810 0.488907508 1.018718301 O -1.539675797 0.975517907 2.129809048 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -9.829 | |
| CCSD(T)/CBS(haTZ) | yes | -9.771 | |
| CCSD(T)/CBS(haD->TZ) | yes | -9.752 | |
| MP2/cc-pVTZ | yes | -9.065 | |
| MP2/aug-cc-pVDZ | yes | -9.794 | |
| MP2/CBS | yes | -11.139 | |
| MP2C/CBS | yes | -9.371 | |
| SCS-MP2/CBS | yes | -8.251 | |
| SCS-MI-MP2/CBS | yes | -9.558 | |
| DW-MP2/CBS | yes | -9.824 | |
| MP3/CBS | yes | -7.801 | |
| MP2.5/CBS | yes | -9.47 | |
| CCSD/CBS | yes | -8.121 | |
| SCS-CCSD/CBS | yes | -9.395 | |
| SCS-MI-CCSD/CBS | yes | -9.712 |