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39 Benzene ... Cyclopentane

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 pi-aliphatic


Structure:

27

C    0.765545459   0.868244327   0.820990952
H    1.437476465   1.680006636   1.065102812
C    1.237652602  -0.442838075   0.793887953
H    2.275758774  -0.648538076   1.017711411
C    0.372237234  -1.488536665   0.477268618
H    0.738187887  -2.506080122   0.457056091
C   -0.964933181  -1.222971623   0.186878335
H   -1.636459485  -2.034560785  -0.057773618
C   -1.437065095   0.088405576   0.213277138
H   -2.474684317   0.294302156  -0.011467463
C   -0.571906490   1.134024158   0.530812805
H   -0.937699351   2.151710583   0.551077644
C   -0.763453176  -0.726773828   4.059827696
H   -0.869707017  -0.551824668   2.987520831
H   -1.415090751  -1.556037724   4.332978361
C    0.706088010  -0.983836918   4.403957575
H    1.201318790  -1.621421966   3.673373297
H    0.769367185  -1.484050691   5.371424211
C    1.346225056   0.421559756   4.494910431
H    1.996493372   0.614230689   3.643057507
H    1.959092239   0.510729179   5.390635793
C    0.167178933   1.420736774   4.521782467
H    0.050027445   1.879707167   3.539497129
H    0.312772523   2.222241604   5.244181070
C   -1.066592832   0.563641585   4.817431332
H   -1.997581342   1.039379031   4.511518188
H   -1.132018595   0.354320673   5.887966574

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS(aDZ) yes -3.575
CCSD(T)/CBS(haTZ) yes -3.533
CCSD(T)/CBS(haD->TZ) yes -3.514
MP2/cc-pVTZ yes -3.83
MP2/aug-cc-pVDZ yes -4
MP2/CBS yes -4.58
MP2C/CBS yes -3.682
SCS-MP2/CBS yes -2.956
SCS-MI-MP2/CBS yes -3.31
DW-MP2/CBS yes -3.344
MP3/CBS yes -2.838
MP2.5/CBS yes -3.709
CCSD/CBS yes -2.669
SCS-CCSD/CBS yes -3.622
SCS-MI-CCSD/CBS yes -3.684