45 Ethyne ... 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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C -0.606189355 0.055874063 0.589004905 H -1.668036669 0.055776239 0.589011619 C 0.605848727 0.055540867 0.589266243 H 1.667678172 0.054863283 0.589727942 C -2.530403907 -0.347456003 4.218514159 H -2.538770536 -1.009409538 3.352103570 H -2.582322237 -0.973725218 5.109104933 H -3.432818529 0.261448055 4.185752534 C -1.269871781 0.507144715 4.229583429 H -1.286523448 1.180143938 5.089992549 H -1.244604793 1.141360724 3.340787320 C 0.000046839 -0.331186287 4.270038763 H 0.000049571 -0.948975934 5.173100161 H 0.000113933 -1.019485443 3.420797574 C 1.269945397 0.507189784 4.229670304 H 1.286573222 1.180156898 5.090091608 H 1.244800479 1.141362101 3.340869111 C 2.530467890 -0.347446796 4.218723890 H 2.538847656 -1.009429550 3.352344814 H 3.432846660 0.261484545 4.185997527 H 2.582285120 -0.973661533 5.109357435 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -1.748 | |
| CCSD(T)/CBS(haTZ) | yes | -1.727 | |
| CCSD(T)/CBS(haD->TZ) | yes | -1.715 | |
| MP2/cc-pVTZ | yes | -1.577 | |
| MP2/aug-cc-pVDZ | yes | -1.723 | |
| MP2/CBS | yes | -2.104 | |
| MP2C/CBS | yes | -1.873 | |
| SCS-MP2/CBS | yes | -1.34 | |
| SCS-MI-MP2/CBS | yes | -1.48 | |
| DW-MP2/CBS | yes | -1.51 | |
| MP3/CBS | yes | -1.526 | |
| MP2.5/CBS | yes | -1.815 | |
| CCSD/CBS | yes | -1.341 | |
| SCS-CCSD/CBS | yes | -1.804 | |
| SCS-MI-CCSD/CBS | yes | -1.837 |