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35 Neopentane ... Pentane

From Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structure

Dataset 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 aliphatic-aliphatic


Structure:

34

C   -2.530382875  -0.417575328   0.681306427
H   -2.559886030  -0.982789976  -0.250156186
H   -2.554036254  -1.133864955   1.502657895
H   -3.436213548   0.184143757   0.736771328
C   -1.276156833   0.443634931   0.750024835
H   -1.278083837   1.025217854   1.675085476
H   -1.280338992   1.168555644  -0.067158059
C    0.002204702  -0.380716198   0.678992565
H    0.007828937  -1.111413037   1.493831222
H    0.006248662  -0.960522698  -0.248820457
C    1.268333474   0.462396346   0.749369126
H    1.262019855   1.044250286   1.674246445
H    1.261634884   1.187057109  -0.068034584
C    2.534966272  -0.380424693   0.680686361
H    2.572440242  -0.945716519  -0.250451864
H    3.431981168   0.234414915   0.735577717
H    2.569207714  -1.095810030   1.502456084
C   -0.000521204   0.063971293   5.241306329
C    0.000550539  -0.076159812   6.761039283
H   -0.886485486   0.387916230   7.194408696
H    0.009802041  -1.126940059   7.054049152
H    0.879210762   0.403504750   7.194682352
C   -1.239976541  -0.617680738   4.667407818
H   -1.263275755  -0.528723614   3.580578633
H   -1.252062170  -1.678957133   4.920421019
H   -2.150920262  -0.165389480   5.062492938
C    1.252083908  -0.593569514   4.667835991
H    1.273410694  -0.505283849   3.580865032
H    1.285214442  -1.654130354   4.921928310
H    2.153896142  -0.122926202   5.062257113
C   -0.014769079   1.543763784   4.866685053
H    0.862996918   2.054350802   5.265640184
H   -0.015293280   1.670218710   3.783033364
H   -0.902875028   2.037097496   5.264473194

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS(aDZ) yes -2.613
CCSD(T)/CBS(haTZ) yes -2.591
CCSD(T)/CBS(haD->TZ) yes -2.604
MP2/cc-pVTZ yes -2.161
MP2/aug-cc-pVDZ yes -2.225
MP2/CBS yes -2.675
MP2C/CBS yes -2.661
SCS-MP2/CBS yes -1.57
SCS-MI-MP2/CBS yes -1.842
DW-MP2/CBS yes -1.778
MP3/CBS yes -2.186
MP2.5/CBS yes -2.431
CCSD/CBS yes -1.97
SCS-CCSD/CBS yes -2.704
SCS-MI-CCSD/CBS yes -2.77