26 Uracil ... Uracil (pi-pi) (2.00)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 2.0) 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 -4.085894376 -1.307439587 0.734624939 H -3.760805667 -1.853915968 1.523355628 C -4.017975974 -1.925221933 -0.520654996 O -3.629554624 -3.078769885 -0.625976731 N -4.720416194 0.745516183 -0.098071819 H -4.436278773 -1.458534805 -2.611995560 C -4.734730133 0.229479109 -1.364397399 H -5.006510244 0.923367918 -2.145645314 C -4.423505611 -1.059629918 -1.612487223 H -4.838447478 1.733828785 0.056829125 C -4.354938293 0.017513857 1.018718301 O -4.270109280 0.504124256 2.129809048 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.99 |