Home Features All Datasets Advanced search How to cite FAQ Contact

48 Pyridine ... Pyridine (TS)

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: mixed T-shape


Structure:

22

N    1.322762722  -0.010375977   1.019183728
C    0.651286010  -1.148992028   0.796801192
H    1.200418421  -2.065528084   0.973672822
C   -0.672681303  -1.194711724   0.366656928
H   -1.157193621  -2.147321411   0.206464071
C   -1.347196755   0.003133988   0.152144011
H   -2.375356526   0.008405422  -0.182293017
C   -0.664557967   1.194090624   0.379001986
H   -1.142626333   2.151557646   0.228720506
C    0.658895764   1.134978544   0.808859868
H    1.214102717   2.045910451   0.995438309
N    0.450115073   0.001301039   6.780959723
C    1.320783090  -0.004311752   5.761546690
H    2.368639664  -0.003063227   6.035849482
C    0.947397354  -0.011379513   4.419718618
H    1.694858017  -0.015543532   3.638618970
C   -0.408651203  -0.012793577   4.107303152
H   -0.738379882  -0.018249054   3.077021704
C   -1.326754467  -0.007078491   5.152472766
H   -2.391204503  -0.007927881   4.963736980
C   -0.851150663  -0.000160836   6.461431616
H   -1.543334326   0.004422293   7.294622821

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS(aDZ) yes -3.535
CCSD(T)/CBS(haTZ) yes -3.513
CCSD(T)/CBS(haD->TZ) yes -3.506
MP2/cc-pVTZ yes -3.662
MP2/aug-cc-pVDZ yes -3.829
MP2/CBS yes -4.39
MP2C/CBS yes -3.645
SCS-MP2/CBS yes -3.179
SCS-MI-MP2/CBS yes -3.558
DW-MP2/CBS yes -3.688
MP3/CBS yes -2.966
MP2.5/CBS yes -3.678
CCSD/CBS yes -2.886
SCS-CCSD/CBS yes -3.461
SCS-MI-CCSD/CBS yes -3.563