42 Uracil ... CyclopentaneFrom 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-aliphatic Structure:
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N 0.195729592 -0.844689252 0.823846417 H 0.450397533 -1.796752940 1.049767944 C -1.179049195 -0.573684403 0.759483486 O -1.993646244 -1.456265265 0.966900658 C -1.476714706 0.811155669 0.437559516 H -2.506355919 1.115650590 0.363894693 C -0.468112800 1.682962449 0.234890836 H -0.638435222 2.721642964 -0.006164102 N 0.845628536 1.305991135 0.326830511 H 1.589692556 1.968879240 0.185959794 C 1.254261474 0.019461869 0.636243974 O 2.422304381 -0.301716391 0.731879480 C 1.056723141 -0.863510313 4.398743665 H 1.510575650 -0.955566552 3.410761111 H 1.601225641 -1.527490580 5.067941337 C 1.111036612 0.602441689 4.831679647 H 2.069326603 1.075340623 4.620955358 H 0.922921326 0.684079231 5.904902779 C -0.056314971 1.215256166 4.060908446 H 0.217989305 1.304037769 3.007436824 H -0.340729395 2.206397291 4.412542460 C -1.173259463 0.177684257 4.231936760 H -1.898798742 0.201298111 3.420564848 H -1.717345093 0.382381413 5.154185376 C -0.450223118 -1.188863574 4.335593647 H -0.692887664 -1.833019699 3.492233973 H -0.765329345 -1.716265988 5.234680067 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -4.138 | |
| CCSD(T)/CBS(haTZ) | yes | -4.098 | |
| CCSD(T)/CBS(haD->TZ) | yes | -4.091 | |
| MP2/cc-pVTZ | yes | -3.702 | |
| MP2/aug-cc-pVDZ | yes | -3.995 | |
| MP2/CBS | yes | -4.698 | |
| MP2C/CBS | yes | -4.045 | |
| SCS-MP2/CBS | yes | -2.94 | |
| SCS-MI-MP2/CBS | yes | -3.399 | |
| DW-MP2/CBS | yes | -3.339 | |
| MP3/CBS | yes | -3.08 | |
| MP2.5/CBS | yes | -3.889 | |
| CCSD/CBS | yes | -3.076 | |
| SCS-CCSD/CBS | yes | -4.138 | |
| SCS-MI-CCSD/CBS | yes | -4.223 |