43 Uracil ... NeopentaneFrom 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 0.626081282 -0.850912653 0.805915691 H 0.409189894 -1.811500558 1.034401423 C -0.432456194 -0.087335807 0.294663759 O -1.530771620 -0.588403128 0.123592574 C -0.066874618 1.291275215 0.019637388 H -0.809743523 1.951810391 -0.392839648 C 1.183542077 1.717935008 0.290533211 H 1.501850224 2.733870641 0.109832837 N 2.134129793 0.886601604 0.819081770 H 3.055335935 1.223901374 1.043427784 C 1.902783188 -0.443178440 1.128311754 O 2.743806306 -1.163923537 1.628587299 C -0.623702197 -0.029717963 4.731889155 C -1.940448382 0.711570837 4.946762059 H -2.647519785 0.093364653 5.501624400 H -1.780948822 1.631755385 5.510947076 H -2.398158157 0.973067857 3.991608404 C -0.008265582 -0.383155885 6.083166597 H 0.934896591 -0.915529195 5.952384766 H 0.188755370 0.516585855 6.667968740 H -0.679559603 -1.020892892 6.659903345 C 0.341422075 0.863759859 3.956100062 H 1.289992556 0.351165152 3.785746066 H 0.546712274 1.781896308 4.509526435 H -0.080973313 1.142246468 2.988635623 C -0.885019391 -1.309752356 3.941524261 H -1.348757792 -1.087918652 2.978899623 H 0.047556909 -1.848151276 3.761887581 H -1.555527199 -1.971566319 4.491709183 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -3.712 | |
| CCSD(T)/CBS(haTZ) | yes | -3.689 | |
| CCSD(T)/CBS(haD->TZ) | yes | -3.689 | |
| MP2/cc-pVTZ | yes | -3.196 | |
| MP2/aug-cc-pVDZ | yes | -3.478 | |
| MP2/CBS | yes | -4.05 | |
| MP2C/CBS | yes | -3.638 | |
| SCS-MP2/CBS | yes | -2.654 | |
| SCS-MI-MP2/CBS | yes | -3.068 | |
| DW-MP2/CBS | yes | -3.035 | |
| MP3/CBS | yes | -2.924 | |
| MP2.5/CBS | yes | -3.487 | |
| CCSD/CBS | yes | -2.869 | |
| SCS-CCSD/CBS | yes | -3.699 | |
| SCS-MI-CCSD/CBS | yes | -3.784 |