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46 Peptide ... Pentane

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: dispersion pi-aliphatic


Structure:

29

C    1.372190931   1.012477363   0.970824683
H    0.952176233   2.014049548   1.033117247
H    1.947421697   0.926515596   0.050717756
H    2.051702084   0.851825168   1.802952467
C    0.326737060  -0.077647271   0.988198764
O    0.618821276  -1.252481304   1.171281257
N   -0.950028843   0.344886797   0.773914914
H   -1.104671561   1.322025495   0.606112159
C   -2.059854399  -0.577368949   0.680153489
H   -1.669356016  -1.566796005   0.897184251
H   -2.834591759  -0.331380325   1.403661394
H   -2.490970503  -0.578924829  -0.319939259
C    2.660665516   0.462745393   4.853346450
H    2.777504800   1.217161288   4.074601626
H    2.574555145   0.987631716   5.805002507
H    3.572756958  -0.131496515   4.880154459
C    1.432393291  -0.400642118   4.595794900
H    1.337823938  -1.146096120   5.388845735
H    1.548813421  -0.954106446   3.661951097
C    0.149855445   0.417971830   4.530493549
H    0.038285126   0.995706713   5.453577193
H    0.229089593   1.150786738   3.720840896
C   -1.094500844  -0.432363404   4.313613651
H   -1.185302809  -1.146849891   5.135030876
H   -0.966693838  -1.021301134   3.403399198
C   -2.361339339   0.407928102   4.223498925
H   -2.294426103   1.114979084   3.395729692
H   -3.246681556  -0.208089389   4.069666018
H   -2.511695382   0.984139192   5.136718519

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS(aDZ) yes -4.264
CCSD(T)/CBS(haTZ) yes -4.243
CCSD(T)/CBS(haD->TZ) yes -4.256
MP2/cc-pVTZ yes -3.534
MP2/aug-cc-pVDZ yes -3.715
MP2/CBS yes -4.513
MP2C/CBS yes -4.274
SCS-MP2/CBS yes -2.855
SCS-MI-MP2/CBS yes -3.329
DW-MP2/CBS yes -3.254
MP3/CBS yes -3.462
MP2.5/CBS yes -3.988
CCSD/CBS yes -3.32
SCS-CCSD/CBS yes -4.329
SCS-MI-CCSD/CBS yes -4.436