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23 AcNH2 ... Uracil

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:

21

C   -1.232727003   1.211638964  -0.141624061
O   -0.571276673   2.242015733   0.025616787
N   -0.670580510   0.003888780  -0.314281473
H    0.343846945  -0.090560105  -0.308326667
H   -1.244213734  -0.806323699  -0.446682710
C   -2.738244955   1.266757664  -0.155886572
H   -3.077975339   1.646605106   0.804501592
H   -3.202115034   0.302865489  -0.346211116
H   -3.049987473   1.975490493  -0.918597367
N    4.195212892   1.117428643  -0.119541926
H    4.685242339   0.241471463  -0.237480395
C    4.998838904   2.260273582   0.030939770
O    6.214400931   2.164651258   0.015754994
C    4.226246729   3.475590065   0.194083708
H    4.748009719   4.408782928   0.317118831
C    2.877086017   3.413914536   0.188406951
H    2.256681966   4.290274922   0.306083848
N    2.192003910   2.241633028   0.033841185
H    1.159213432   2.232571964   0.033003867
C    2.822893875   1.037163530  -0.128418851
O    2.225705145  -0.026752431  -0.270226342

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS(aDZ) yes -19.189
CCSD(T)/CBS(haTZ) yes -19.37
CCSD(T)/CBS(haD->TZ) yes -19.467
MP2/cc-pVTZ yes -17.545
MP2/aug-cc-pVDZ yes -17.233
MP2/CBS yes -19.101
MP2C/CBS yes -19.007
SCS-MP2/CBS yes -17.392
SCS-MI-MP2/CBS yes -19.364
DW-MP2/CBS yes -19.101
MP3/CBS yes -19.258
MP2.5/CBS yes -19.18
CCSD/CBS yes -18.441
SCS-CCSD/CBS yes -18.404
SCS-MI-CCSD/CBS yes -19.111