29 Pyridine ... Uracil (pi-pi) (1.50)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.5) Tags: dispersion 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 -0.565576273 -0.199424225 4.951961768 H -1.460465292 -0.631287716 4.767358280 C -0.565321387 1.198385567 5.044972769 O -1.605204464 1.826585370 4.930122639 C 0.754173366 1.757466912 5.272535836 H 0.855489732 2.824689082 5.368404017 C 1.824046957 0.938774610 5.344055889 H 2.827925997 1.307439308 5.492482422 N 1.705985816 -0.418518654 5.231501225 H 2.519421810 -1.010706004 5.223333586 C 0.505538879 -1.065751082 5.005119528 O 0.413401632 -2.271169158 4.871540249 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.78 |