29 Pyridine ... Uracil (pi-pi) (1.05)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 1.05) 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 -0.699453608 -0.276095365 3.451251401 H -1.594342627 -0.707958856 3.266647913 C -0.699198722 1.121714427 3.544262402 O -1.739081799 1.749914230 3.429412272 C 0.620296031 1.680795772 3.771825469 H 0.721612397 2.748017942 3.867693650 C 1.690169622 0.862103470 3.843345522 H 2.694048662 1.230768168 3.991772055 N 1.572108481 -0.495189794 3.730790858 H 2.385544475 -1.087377144 3.722623219 C 0.371661544 -1.142422222 3.504409161 O 0.279524297 -2.347840298 3.370829882 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.58 |