48 Pyridine ... Pyridine (TS)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: mixed T-shape Structure:
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N 1.322762722 -0.010375977 1.019183728 C 0.651286010 -1.148992028 0.796801192 H 1.200418421 -2.065528084 0.973672822 C -0.672681303 -1.194711724 0.366656928 H -1.157193621 -2.147321411 0.206464071 C -1.347196755 0.003133988 0.152144011 H -2.375356526 0.008405422 -0.182293017 C -0.664557967 1.194090624 0.379001986 H -1.142626333 2.151557646 0.228720506 C 0.658895764 1.134978544 0.808859868 H 1.214102717 2.045910451 0.995438309 N 0.450115073 0.001301039 6.780959723 C 1.320783090 -0.004311752 5.761546690 H 2.368639664 -0.003063227 6.035849482 C 0.947397354 -0.011379513 4.419718618 H 1.694858017 -0.015543532 3.638618970 C -0.408651203 -0.012793577 4.107303152 H -0.738379882 -0.018249054 3.077021704 C -1.326754467 -0.007078491 5.152472766 H -2.391204503 -0.007927881 4.963736980 C -0.851150663 -0.000160836 6.461431616 H -1.543334326 0.004422293 7.294622821 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS(aDZ) | yes | -3.535 | |
CCSD(T)/CBS(haTZ) | yes | -3.513 | |
CCSD(T)/CBS(haD->TZ) | yes | -3.506 | |
MP2/cc-pVTZ | yes | -3.662 | |
MP2/aug-cc-pVDZ | yes | -3.829 | |
MP2/CBS | yes | -4.39 | |
MP2C/CBS | yes | -3.645 | |
SCS-MP2/CBS | yes | -3.179 | |
SCS-MI-MP2/CBS | yes | -3.558 | |
DW-MP2/CBS | yes | -3.688 | |
MP3/CBS | yes | -2.966 | |
MP2.5/CBS | yes | -3.678 | |
CCSD/CBS | yes | -2.886 | |
SCS-CCSD/CBS | yes | -3.461 | |
SCS-MI-CCSD/CBS | yes | -3.563 |