28 Benzene ... 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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C 0.825769105 1.236524837 -0.040250437 H 1.521013168 2.063125196 -0.082471448 C 1.300159924 -0.062940879 0.127256013 H 2.363657528 -0.242261131 0.207674197 C 0.403523117 -1.128552182 0.198244857 H 0.773753376 -2.137426768 0.324121091 C -0.967809494 -0.895190489 0.103139941 H -1.665209000 -1.719983422 0.160427446 C -1.443508379 0.404483279 -0.062441302 H -2.507511245 0.585501124 -0.124150163 C -0.545755493 1.468768748 -0.136247408 H -0.914221904 2.477422201 -0.267855164 N -0.274880640 0.671587422 3.218645682 H -0.648188033 1.573348852 2.955752711 C 1.117266042 0.598600516 3.350659021 O 1.808176361 1.593024208 3.205824956 C 1.596166156 -0.735477193 3.668769223 H 2.653218250 -0.887693132 3.802890359 C 0.716456929 -1.749858369 3.794985748 H 1.022384450 -2.758278978 4.031510109 N -0.628788958 -1.564826449 3.624893605 H -1.277536789 -2.327385392 3.723762776 C -1.203237267 -0.340025421 3.325478989 O -2.401025679 -0.189202146 3.183366797 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -5.713 | |
| CCSD(T)/CBS(haTZ) | yes | -5.628 | |
| CCSD(T)/CBS(haD->TZ) | yes | -5.593 | |
| MP2/cc-pVTZ | yes | -5.901 | |
| MP2/aug-cc-pVDZ | yes | -6.603 | |
| MP2/CBS | yes | -7.535 | |
| MP2C/CBS | yes | -5.449 | |
| SCS-MP2/CBS | yes | -5.113 | |
| SCS-MI-MP2/CBS | yes | -5.689 | |
| DW-MP2/CBS | yes | -5.82 | |
| MP3/CBS | yes | -4.017 | |
| MP2.5/CBS | yes | -5.776 | |
| CCSD/CBS | yes | -4.281 | |
| SCS-CCSD/CBS | yes | -5.59 | |
| SCS-MI-CCSD/CBS | yes | -5.673 |