19 MeOH ... PyridineFrom 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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O -0.627651774 0.087467269 0.001471285 H 0.343602034 0.122303329 -0.000600445 C -0.977931231 -1.278556006 0.001238407 H -2.063392094 -1.342043324 0.005008980 H -0.614883686 -1.806375837 -0.885383954 H -0.608640326 -1.808236824 0.884172732 N 2.272336654 0.016432301 -0.001626839 C 2.968705043 -0.008003030 -1.146346443 H 2.384226446 0.015220505 -2.057321881 C 4.358342106 -0.057745894 -1.195031693 H 4.865694454 -0.075037926 -2.148814417 C 5.068715334 -0.083458511 0.000581334 H 6.149051337 -0.121223264 0.001430629 C 4.356467882 -0.058437404 1.195121187 H 4.862266616 -0.076261731 2.149606879 C 2.966914239 -0.008687717 1.144167102 H 2.380908453 0.013986710 2.054285788 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS(aDZ) | yes | -7.41 | |
CCSD(T)/CBS(haTZ) | yes | -7.475 | |
CCSD(T)/CBS(haD->TZ) | yes | -7.51 | |
MP2/cc-pVTZ | yes | -6.694 | |
MP2/aug-cc-pVDZ | yes | -6.913 | |
MP2/CBS | yes | -7.675 | |
MP2C/CBS | yes | -7.502 | |
SCS-MP2/CBS | yes | -6.782 | |
SCS-MI-MP2/CBS | yes | -7.24 | |
DW-MP2/CBS | yes | -7.669 | |
MP3/CBS | yes | -7.079 | |
MP2.5/CBS | yes | -7.377 | |
CCSD/CBS | yes | -6.928 | |
SCS-CCSD/CBS | yes | -7.242 | |
SCS-MI-CCSD/CBS | yes | -7.422 |