26 Uracil ... 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 1.376901114 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 -1.101763860 -0.792246601 0.734624939 H -0.776675151 -1.338722982 1.523355628 C -1.033845458 -1.410028947 -0.520654996 O -0.645424108 -2.563576899 -0.625976731 N -1.736285678 1.260709169 -0.098071819 H -1.452148257 -0.943341819 -2.611995560 C -1.750599617 0.744672095 -1.364397399 H -2.022379728 1.438560904 -2.145645314 C -1.439375095 -0.544436932 -1.612487223 H -1.854316962 2.249021771 0.056829125 C -1.370807777 0.532706843 1.018718301 O -1.285978764 1.019317242 2.129809048 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.86 |