17 Uracil ... Uracil (BP)From Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructureDataset 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:
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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.. |
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 |