26 Uracil ... Uracil (pi-pi) (1.10)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 1.1) Tags: dispersion Structure:
24
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 -1.650771578 -0.887029629 0.734624939 H -1.325682869 -1.433506010 1.523355628 C -1.582853176 -1.504811975 -0.520654996 O -1.194431826 -2.658359927 -0.625976731 N -2.285293396 1.165926141 -0.098071819 H -2.001155975 -1.038124847 -2.611995560 C -2.299607335 0.649889067 -1.364397399 H -2.571387446 1.343777876 -2.145645314 C -1.988382813 -0.639219960 -1.612487223 H -2.403324680 2.154238743 0.056829125 C -1.919815495 0.437923815 1.018718301 O -1.834986482 0.924534214 2.129809048 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8.69 |