61 Pentane ... AcOHFrom 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: mixed Structure:
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C -2.275344982 -0.135074939 0.831333870 H -2.490717763 -0.727926686 -0.057566351 H -2.226323818 -0.818446408 1.678823407 H -3.112025664 0.544943419 0.987400079 C -0.961698124 0.619277891 0.669399201 H -0.788699202 1.250431809 1.544702661 H -1.026176875 1.295445240 -0.186458382 C 0.226502174 -0.314710314 0.479985794 H 0.309444388 -0.975139115 1.348037935 H 0.039150560 -0.965998753 -0.378789833 C 1.543001678 0.421174521 0.268999505 H 1.711638628 1.107771769 1.102446539 H 1.466094657 1.043743312 -0.625293582 C 2.727576325 -0.526860908 0.137459311 H 2.588741553 -1.203213913 -0.705757340 H 3.661501004 0.011693084 -0.015968628 H 2.835194072 -1.137409942 1.034075121 C -0.483561489 -0.287863150 4.121251537 O -0.906175429 -1.403043397 3.924104958 O -1.297253847 0.771102368 4.353841017 H -2.198015956 0.416721830 4.313305277 C 0.956705574 0.121802931 4.138456920 H 1.582528639 -0.748378014 3.980301761 H 1.132742988 0.856076565 3.355332340 H 1.194016821 0.591103885 5.090259311 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -2.912 | |
| CCSD(T)/CBS(haTZ) | yes | -2.894 | |
| CCSD(T)/CBS(haD->TZ) | yes | -2.906 | |
| MP2/cc-pVTZ | yes | -2.252 | |
| MP2/aug-cc-pVDZ | yes | -2.435 | |
| MP2/CBS | yes | -3.029 | |
| MP2C/CBS | yes | -2.878 | |
| SCS-MP2/CBS | yes | -1.865 | |
| SCS-MI-MP2/CBS | yes | -2.203 | |
| DW-MP2/CBS | yes | -2.125 | |
| MP3/CBS | yes | -2.354 | |
| MP2.5/CBS | yes | -2.691 | |
| CCSD/CBS | yes | -2.242 | |
| SCS-CCSD/CBS | yes | -2.948 | |
| SCS-MI-CCSD/CBS | yes | -3.026 |