62 Pentane ... AcNH2From 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:
26
C -2.587776049 -0.323105663 0.469458281 H -2.610389098 -0.876366037 -0.469619463 H -2.659744098 -1.051886544 1.277714106 H -3.476035067 0.305624599 0.508961287 C -1.309559821 0.497394244 0.585062602 H -1.317250596 1.083261898 1.506341079 H -1.262376728 1.215573754 -0.236776166 C -0.056829660 -0.368260293 0.558440171 H -0.086175261 -1.073358819 1.395875370 H -0.053809192 -0.976843331 -0.351473927 C 1.231596056 0.440065587 0.632032464 H 1.213283398 1.053561928 1.534593047 H 1.266297334 1.131376624 -0.213105634 C 2.472575228 -0.443144406 0.619221484 H 2.520718878 -1.035263421 -0.294896953 H 3.387734375 0.144089745 0.683908711 H 2.459297033 -1.139364229 1.458618215 C 0.042162220 0.201242082 4.116508191 O 0.069074487 1.386315563 3.824667005 N 1.174742492 -0.550635565 4.219328136 H 2.045682745 -0.128055046 3.950665881 H 1.135804528 -1.542522229 4.350751060 C -1.248058760 -0.537695406 4.380962020 H -1.100808756 -1.498416766 4.868086386 H -1.754286285 -0.696004336 3.430148673 H -1.886002708 0.089541025 4.996233873 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -3.534 | |
| CCSD(T)/CBS(haTZ) | yes | -3.516 | |
| CCSD(T)/CBS(haD->TZ) | yes | -3.528 | |
| MP2/cc-pVTZ | yes | -2.772 | |
| MP2/aug-cc-pVDZ | yes | -2.966 | |
| MP2/CBS | yes | -3.657 | |
| MP2C/CBS | yes | -3.483 | |
| SCS-MP2/CBS | yes | -2.319 | |
| SCS-MI-MP2/CBS | yes | -2.735 | |
| DW-MP2/CBS | yes | -2.652 | |
| MP3/CBS | yes | -2.897 | |
| MP2.5/CBS | yes | -3.277 | |
| CCSD/CBS | yes | -2.75 | |
| SCS-CCSD/CBS | yes | -3.541 | |
| SCS-MI-CCSD/CBS | yes | -3.644 |