Home Features All Datasets Advanced search How to cite FAQ Contact

19 MeOH ... Pyridine

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: 2 h-bond


Structure:

17

O   -0.627651774   0.087467269   0.001471285
H    0.343602034   0.122303329  -0.000600445
C   -0.977931231  -1.278556006   0.001238407
H   -2.063392094  -1.342043324   0.005008980
H   -0.614883686  -1.806375837  -0.885383954
H   -0.608640326  -1.808236824   0.884172732
N    2.272336654   0.016432301  -0.001626839
C    2.968705043  -0.008003030  -1.146346443
H    2.384226446   0.015220505  -2.057321881
C    4.358342106  -0.057745894  -1.195031693
H    4.865694454  -0.075037926  -2.148814417
C    5.068715334  -0.083458511   0.000581334
H    6.149051337  -0.121223264   0.001430629
C    4.356467882  -0.058437404   1.195121187
H    4.862266616  -0.076261731   2.149606879
C    2.966914239  -0.008687717   1.144167102
H    2.380908453   0.013986710   2.054285788

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS(aDZ) yes -7.41
CCSD(T)/CBS(haTZ) yes -7.475
CCSD(T)/CBS(haD->TZ) yes -7.51
MP2/cc-pVTZ yes -6.694
MP2/aug-cc-pVDZ yes -6.913
MP2/CBS yes -7.675
MP2C/CBS yes -7.502
SCS-MP2/CBS yes -6.782
SCS-MI-MP2/CBS yes -7.24
DW-MP2/CBS yes -7.669
MP3/CBS yes -7.079
MP2.5/CBS yes -7.377
CCSD/CBS yes -6.928
SCS-CCSD/CBS yes -7.242
SCS-MI-CCSD/CBS yes -7.422