Home Features All Datasets Advanced search How to cite FAQ Contact

17 Uracil ... Uracil (BP)

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:

24

N   -0.729999134   0.022767626   0.000914648
H    0.298422555   0.074004465   0.001623038
C   -1.296824528  -1.240426820   0.001502336
O   -0.594098857  -2.253517508   0.002633705
C   -2.743622291  -1.262331701   0.000479378
H   -3.249590454  -2.211835169   0.000833106
C   -3.422019974  -0.095909207  -0.000922590
H   -4.500897091  -0.049216027  -0.001745463
N   -2.774836844   1.105408947  -0.001418075
H   -3.283838068   1.973877391  -0.002485743
C   -1.391478664   1.237019779  -0.000525382
O   -0.839843713   2.317035280  -0.001001251
N    4.143829463  -1.085703819   0.000499276
H    4.591073246  -0.179130619   0.000886092
C    4.999877233  -2.200321609  -0.001000601
O    6.209329256  -2.048617194  -0.001749800
C    4.285658803  -3.462495147  -0.001504995
H    4.852243352  -4.377525897  -0.002643630
C    2.935489827  -3.466313019  -0.000544899
H    2.358526590  -4.379277785  -0.000863576
N    2.197498417  -2.315432180   0.000905513
H    1.171162157  -2.336874979   0.001582582
C    2.770269355  -1.070767139   0.001456160
O    2.119948471  -0.029548834   0.002692553

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS(aDZ) yes -17.182
CCSD(T)/CBS(haTZ) yes -17.356
CCSD(T)/CBS(haD->TZ) yes -17.448
MP2/cc-pVTZ yes -15.559
MP2/aug-cc-pVDZ yes -15.396
MP2/CBS yes -17.168
MP2C/CBS yes -16.981
SCS-MP2/CBS yes -15.281
SCS-MI-MP2/CBS yes -17.406
DW-MP2/CBS yes -17.168
MP3/CBS yes -17.045
MP2.5/CBS yes -17.106
CCSD/CBS yes -16.288
SCS-CCSD/CBS yes -16.327
SCS-MI-CCSD/CBS yes -17.06