40 Benzene ... 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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C 0.311953526 0.561023339 0.496698861 H 0.742136078 1.553369105 0.481565708 C 1.142182348 -0.558074610 0.536061849 H 2.216511315 -0.434250142 0.552350145 C 0.587804145 -1.836687045 0.554144351 H 1.231912390 -2.704841527 0.585221787 C -0.796657722 -1.996375617 0.532963001 H -1.226774425 -2.988444274 0.548637085 C -1.626892968 -0.877473651 0.494168282 H -2.701122115 -1.001349968 0.479814980 C -1.072665248 0.401205905 0.475973972 H -1.716973569 1.269401170 0.445919947 C 0.170467969 0.506131973 4.834694024 C 1.616716650 0.684919331 4.379732536 H 2.032573368 1.618197209 4.763155516 H 2.240115969 -0.135696295 4.738586405 H 1.677325783 0.704310620 3.290798319 C 0.116076600 0.474760835 6.359559340 H -0.909713426 0.347340412 6.708647115 H 0.711482501 -0.350926032 6.752113077 H 0.504371084 1.402645461 6.782464922 C -0.378912065 -0.803360001 4.274398004 H -1.413785667 -0.953635038 4.587069593 H 0.207544511 -1.652333763 4.630209271 H -0.350132235 -0.803812778 3.184083761 C -0.670904814 1.670703660 4.318488549 H -0.649363857 1.706734054 3.228489986 H -1.710693962 1.566934090 4.632971031 H -0.295252217 2.621398132 4.700595460 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS(aDZ) | yes | -2.895 | |
CCSD(T)/CBS(haTZ) | yes | -2.863 | |
CCSD(T)/CBS(haD->TZ) | yes | -2.849 | |
MP2/cc-pVTZ | yes | -3.009 | |
MP2/aug-cc-pVDZ | yes | -3.124 | |
MP2/CBS | yes | -3.599 | |
MP2C/CBS | yes | -2.997 | |
SCS-MP2/CBS | yes | -2.347 | |
SCS-MI-MP2/CBS | yes | -2.623 | |
DW-MP2/CBS | yes | -2.657 | |
MP3/CBS | yes | -2.386 | |
MP2.5/CBS | yes | -2.992 | |
CCSD/CBS | yes | -2.184 | |
SCS-CCSD/CBS | yes | -2.921 | |
SCS-MI-CCSD/CBS | yes | -2.976 |