26 Uracil ... 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 1.376901114 0.839747467 0.734624939 H 1.051812405 1.386223848 1.523355628 C 1.308982712 1.457529813 -0.520654996 O 0.920561362 2.611077765 -0.625976731 N 2.011422932 -1.213208303 -0.098071819 H 1.727285511 0.990842685 -2.611995560 C 2.025736871 -0.697171229 -1.364397399 H 2.297516982 -1.391060038 -2.145645314 C 1.714512349 0.591937798 -1.612487223 H 2.129454216 -2.201520905 0.056829125 C 1.645945031 -0.485205977 1.018718301 O 1.561116018 -0.971816376 2.129809048 N -2.059483841 -0.957591453 0.734624939 H -1.734395132 -1.504067834 1.523355628 C -1.991565439 -1.575373799 -0.520654996 O -1.603144089 -2.728921751 -0.625976731 N -2.694005659 1.095364317 -0.098071819 H -2.409868238 -1.108686671 -2.611995560 C -2.708319598 0.579327243 -1.364397399 H -2.980099709 1.273216052 -2.145645314 C -2.397095076 -0.709781784 -1.612487223 H -2.812036943 2.083676919 0.056829125 C -2.328527758 0.367361991 1.018718301 O -2.243698745 0.853972390 2.129809048 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -6.07 |