29 Pyridine ... Uracil (pi-pi) (0.95)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 0.95) 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 -0.730367030 -0.293799387 3.104724539 H -1.625256049 -0.725662878 2.920121051 C -0.730112144 1.104010405 3.197735540 O -1.769995221 1.732210208 3.082885410 C 0.589382609 1.663091750 3.425298607 H 0.690698975 2.730313920 3.521166788 C 1.659256200 0.844399448 3.496818660 H 2.663135240 1.213064146 3.645245193 N 1.541195059 -0.512893816 3.384263996 H 2.354631053 -1.105081166 3.376096357 C 0.340748122 -1.160126244 3.157882299 O 0.248610875 -2.365544320 3.024303020 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.17 |