41 Uracil ... PentaneFrom 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 -0.208904778 -0.964582623 0.534761041 H -0.224150986 -1.973109396 0.605083859 C -1.446342078 -0.344581120 0.306658576 O -2.461236755 -1.010791610 0.197891960 C -1.357782195 1.103185589 0.228143785 H -2.256572142 1.667730712 0.049847314 C -0.163003197 1.709892571 0.381126322 H -0.046290462 2.782445909 0.333349682 N 0.985452099 1.000824122 0.611206364 H 1.867559779 1.466927772 0.744784302 C 1.027020915 -0.379170109 0.712647232 O 2.049196699 -0.997395477 0.937259786 C 1.141412467 2.357031523 4.057078171 H 0.710563853 2.668080218 3.104295604 H 0.507178556 2.762464644 4.845325822 H 2.124292493 2.817478935 4.150199657 C 1.214428931 0.838160573 4.146596512 H 1.644812575 0.548597717 5.107887467 H 1.889018523 0.447000022 3.381478347 C -0.150356259 0.179993921 3.991779753 H -0.821600519 0.548869731 4.773398994 H -0.597827128 0.490258938 3.041879527 C -0.094067321 -1.340692630 4.051415249 H 0.329538175 -1.643123045 5.012051436 H 0.597454422 -1.702571569 3.286912821 C -1.463350243 -1.982565840 3.867641598 H -1.901729238 -1.709108157 2.907456089 H -1.406411450 -3.069334227 3.911698786 H -2.151313021 -1.654219857 4.646874645 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -4.848 | |
| CCSD(T)/CBS(haTZ) | yes | -4.811 | |
| CCSD(T)/CBS(haD->TZ) | yes | -4.811 | |
| MP2/cc-pVTZ | yes | -4.284 | |
| MP2/aug-cc-pVDZ | yes | -4.585 | |
| MP2/CBS | yes | -5.441 | |
| MP2C/CBS | yes | -4.752 | |
| SCS-MP2/CBS | yes | -3.433 | |
| SCS-MI-MP2/CBS | yes | -3.995 | |
| DW-MP2/CBS | yes | -3.909 | |
| MP3/CBS | yes | -3.672 | |
| MP2.5/CBS | yes | -4.556 | |
| CCSD/CBS | yes | -3.655 | |
| SCS-CCSD/CBS | yes | -4.845 | |
| SCS-MI-CCSD/CBS | yes | -4.957 |