32 Uracil ... EthyneFrom 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 -0.055453570 -0.947990903 0.010010276 H -0.057316094 -1.957713300 0.055052867 C -1.313959706 -0.335144979 -0.064586221 O -2.328896643 -1.007900867 -0.123102733 C -1.248358774 1.116051909 -0.066508604 H -2.164349372 1.675332979 -0.147102440 C -0.053080103 1.731427485 0.034195411 H 0.048110542 2.806429864 0.043419678 N 1.115926282 1.027591073 0.135168930 H 1.996655154 1.497279762 0.261620291 C 1.175346998 -0.353804698 0.176166157 O 2.214631457 -0.966465421 0.335172500 C 0.707851839 -0.172302212 3.276351358 H 1.703670109 -0.526288065 3.162132628 C -0.436752246 0.214155474 3.382543200 H -1.441634801 0.542855816 3.482907366 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -3.738 | |
| CCSD(T)/CBS(haTZ) | yes | -3.707 | |
| CCSD(T)/CBS(haD->TZ) | yes | -3.693 | |
| MP2/cc-pVTZ | yes | -3.398 | |
| MP2/aug-cc-pVDZ | yes | -3.735 | |
| MP2/CBS | yes | -4.409 | |
| MP2C/CBS | yes | -3.624 | |
| SCS-MP2/CBS | yes | -3.255 | |
| SCS-MI-MP2/CBS | yes | -3.704 | |
| DW-MP2/CBS | yes | -3.833 | |
| MP3/CBS | yes | -3.177 | |
| MP2.5/CBS | yes | -3.793 | |
| CCSD/CBS | yes | -3.122 | |
| SCS-CCSD/CBS | yes | -3.644 | |
| SCS-MI-CCSD/CBS | yes | -3.758 |