22 AcOH ... UracilFrom 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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C -1.113626115 1.327020095 0.275167055 O -0.467082641 2.349387782 0.461537462 O -0.578089388 0.136920485 0.049617473 H 0.413320364 0.203256605 0.055487108 C -2.611424686 1.286189573 0.277361307 H -3.006648718 2.276885447 0.465789827 H -2.964256227 0.915258679 -0.682001232 H -2.953114211 0.591798210 1.041240412 N 4.188697382 1.087953378 0.182881574 H 4.581902495 0.172563149 0.011162147 C 5.110225289 2.136068996 0.364334684 O 6.307371674 1.917773188 0.311454721 C 4.471159218 3.415531378 0.604941835 H 5.090693982 4.282456256 0.756419109 C 3.124075016 3.495521533 0.634323071 H 2.601234825 4.423968534 0.809621280 N 2.320344265 2.404839546 0.443917040 H 1.296292435 2.474787238 0.467707301 C 2.820276751 1.154616762 0.209744817 O 2.108244305 0.165111875 0.036274637 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -19.491 | |
| CCSD(T)/CBS(haTZ) | yes | -19.681 | |
| CCSD(T)/CBS(haD->TZ) | yes | -19.783 | |
| MP2/cc-pVTZ | yes | -17.8 | |
| MP2/aug-cc-pVDZ | yes | -17.281 | |
| MP2/CBS | yes | -19.401 | |
| MP2C/CBS | yes | -19.307 | |
| SCS-MP2/CBS | yes | -17.625 | |
| SCS-MI-MP2/CBS | yes | -19.772 | |
| DW-MP2/CBS | yes | -19.401 | |
| MP3/CBS | yes | -19.567 | |
| MP2.5/CBS | yes | -19.484 | |
| CCSD/CBS | yes | -18.727 | |
| SCS-CCSD/CBS | yes | -18.619 | |
| SCS-MI-CCSD/CBS | yes | -19.389 |