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29 Pyridine ... Uracil (pi-pi)

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-pi


Structure:

23

N    1.210755335   0.028675778   0.329711113
C    0.611934970  -1.158449011   0.153451764
H    1.251477905  -2.029523404   0.219292947
C   -0.751313990  -1.308649559  -0.088834071
H   -1.170415774  -2.296869318  -0.213383204
C   -1.547867670  -0.169940268  -0.156466912
H   -2.611012747  -0.245954694  -0.338755744
C   -0.943622374   1.070636117   0.019823098
H   -1.518814305   1.984500285  -0.011644028
C    0.427718570   1.116108629   0.257348792
H    0.924694513   2.068051734   0.397547985
N   -0.713167583  -0.283949317   3.297523321
H   -1.608056602  -0.715812808   3.112919833
C   -0.712912697   1.113860475   3.390534322
O   -1.752795774   1.742060278   3.275684192
C    0.606582056   1.672941820   3.618097389
H    0.707898422   2.740163990   3.713965570
C    1.676455647   0.854249518   3.689617442
H    2.680334687   1.222914216   3.838043975
N    1.558394506  -0.503043746   3.577062778
H    2.371830500  -1.095231096   3.568895139
C    0.357947569  -1.150276174   3.350681081
O    0.265810322  -2.355694250   3.217101802

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS(aDZ) yes -6.819
CCSD(T)/CBS(haTZ) yes -6.734
CCSD(T)/CBS(haD->TZ) yes -6.701
MP2/cc-pVTZ yes -6.881
MP2/aug-cc-pVDZ yes -7.658
MP2/CBS yes -8.626
MP2C/CBS yes -6.555
SCS-MP2/CBS yes -6.205
SCS-MI-MP2/CBS yes -6.888
DW-MP2/CBS yes -7.159
MP3/CBS yes -5.091
MP2.5/CBS yes -6.858
CCSD/CBS yes -5.405
SCS-CCSD/CBS yes -6.644
SCS-MI-CCSD/CBS yes -6.769