46 Peptide ... PentaneFrom 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: dispersion pi-aliphatic Structure:
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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 save structure as file.. |
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 |