29 Pyridine ... Uracil (pi-pi) (1.00)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 1.0) 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 -0.714834682 -0.284904059 3.278835825 H -1.609723701 -0.716767550 3.094232337 C -0.714579796 1.112905733 3.371846826 O -1.754462873 1.741105536 3.256996696 C 0.604914957 1.671987078 3.599409893 H 0.706231323 2.739209248 3.695278074 C 1.674788548 0.853294776 3.670929946 H 2.678667588 1.221959474 3.819356479 N 1.556727407 -0.503998488 3.558375282 H 2.370163401 -1.096185838 3.550207643 C 0.356280470 -1.151230916 3.331993585 O 0.264143223 -2.356648992 3.198414306 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.81 |