29 Pyridine ... Uracil (pi-pi)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: dispersion pi-pi Structure:
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N 1.210755335 0.028675778 0.329711113 C 0.611934970 -1.158449011 0.153451764 H 1.251477905 -2.029523404 0.219292947 C -0.751313990 -1.308649559 -0.088834071 H -1.170415774 -2.296869318 -0.213383204 C -1.547867670 -0.169940268 -0.156466912 H -2.611012747 -0.245954694 -0.338755744 C -0.943622374 1.070636117 0.019823098 H -1.518814305 1.984500285 -0.011644028 C 0.427718570 1.116108629 0.257348792 H 0.924694513 2.068051734 0.397547985 N -0.713167583 -0.283949317 3.297523321 H -1.608056602 -0.715812808 3.112919833 C -0.712912697 1.113860475 3.390534322 O -1.752795774 1.742060278 3.275684192 C 0.606582056 1.672941820 3.618097389 H 0.707898422 2.740163990 3.713965570 C 1.676455647 0.854249518 3.689617442 H 2.680334687 1.222914216 3.838043975 N 1.558394506 -0.503043746 3.577062778 H 2.371830500 -1.095231096 3.568895139 C 0.357947569 -1.150276174 3.350681081 O 0.265810322 -2.355694250 3.217101802 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS(aDZ) | yes | -6.819 | |
CCSD(T)/CBS(haTZ) | yes | -6.734 | |
CCSD(T)/CBS(haD->TZ) | yes | -6.701 | |
MP2/cc-pVTZ | yes | -6.881 | |
MP2/aug-cc-pVDZ | yes | -7.658 | |
MP2/CBS | yes | -8.626 | |
MP2C/CBS | yes | -6.555 | |
SCS-MP2/CBS | yes | -6.205 | |
SCS-MI-MP2/CBS | yes | -6.888 | |
DW-MP2/CBS | yes | -7.159 | |
MP3/CBS | yes | -5.091 | |
MP2.5/CBS | yes | -6.858 | |
CCSD/CBS | yes | -5.405 | |
SCS-CCSD/CBS | yes | -6.644 | |
SCS-MI-CCSD/CBS | yes | -6.769 |