29 Pyridine ... Uracil (pi-pi) (1.25)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 1.25) 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 -0.639185288 -0.241579883 4.126834707 H -1.534074307 -0.673443374 3.942231219 C -0.638930402 1.156229909 4.219845708 O -1.678813479 1.784429712 4.104995578 C 0.680564351 1.715311254 4.447408775 H 0.781880717 2.782533424 4.543276956 C 1.750437942 0.896618952 4.518928828 H 2.754316982 1.265283650 4.667355361 N 1.632376801 -0.460674312 4.406374164 H 2.445812795 -1.052861662 4.398206525 C 0.431929864 -1.107906740 4.179992467 O 0.339792617 -2.313324816 4.046413188 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.87 |