26 Uracil ... Uracil (pi-pi) (1.00)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 1.0) 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 -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 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -9.82 |