29 Pyridine ... Uracil (pi-pi) (0.90)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 0.9) 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 -0.746112695 -0.302816882 2.928222040 H -1.641001714 -0.734680373 2.743618552 C -0.745857809 1.094992910 3.021233041 O -1.785740886 1.723192713 2.906382911 C 0.573636944 1.654074255 3.248796108 H 0.674953310 2.721296425 3.344664289 C 1.643510535 0.835381953 3.320316161 H 2.647389575 1.204046651 3.468742694 N 1.525449394 -0.521911311 3.207761497 H 2.338885388 -1.114098661 3.199593858 C 0.325002457 -1.169143739 2.981379800 O 0.232865210 -2.374561815 2.847800521 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.74 |