29 Pyridine ... Uracil (pi-pi) (2.00)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 2.0) Tags: dispersion Structure:
23
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 -0.421187356 -0.116733134 6.570502686 H -1.316076375 -0.548596625 6.385899198 C -0.420932470 1.281076658 6.663513687 O -1.460815547 1.909276461 6.548663557 C 0.898562283 1.840158003 6.891076754 H 0.999878649 2.907380173 6.986944935 C 1.968435874 1.021465701 6.962596807 H 2.972314914 1.390130399 7.111023340 N 1.850374733 -0.335827563 6.850042143 H 2.663810727 -0.928014913 6.841874504 C 0.649927796 -0.983059991 6.623660446 O 0.557790549 -2.188478067 6.490081167 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.53 |