26 Uracil ... Uracil (pi-pi) (1.50)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 1.5) 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 -2.737262274 -1.074606004 0.734624939 H -2.412173565 -1.621082385 1.523355628 C -2.669343872 -1.692388350 -0.520654996 O -2.280922522 -2.845936302 -0.625976731 N -3.371784092 0.978349766 -0.098071819 H -3.087646671 -1.225701222 -2.611995560 C -3.386098031 0.462312692 -1.364397399 H -3.657878142 1.156201501 -2.145645314 C -3.074873509 -0.826796335 -1.612487223 H -3.489815376 1.966662368 0.056829125 C -3.006306191 0.250347440 1.018718301 O -2.921477178 0.736957839 2.129809048 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.1 |