42 Uracil ... Cyclopentane (1.05)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 1.05) Tags: dispersion Structure:
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N 0.195729592 -0.844689252 0.823846417 H 0.450397533 -1.796752940 1.049767944 C -1.179049195 -0.573684403 0.759483486 O -1.993646244 -1.456265265 0.966900658 C -1.476714706 0.811155669 0.437559516 H -2.506355919 1.115650590 0.363894693 C -0.468112800 1.682962449 0.234890836 H -0.638435222 2.721642964 -0.006164102 N 0.845628536 1.305991135 0.326830511 H 1.589692556 1.968879240 0.185959794 C 1.254261474 0.019461869 0.636243974 O 2.422304381 -0.301716391 0.731879480 C 1.062264849 -0.866529896 4.578566778 H 1.516117358 -0.958586135 3.590584224 H 1.606767349 -1.530510163 5.247764450 C 1.116578320 0.599422106 5.011502760 H 2.074868311 1.072321040 4.800778471 H 0.928463034 0.681059648 6.084725892 C -0.050773263 1.212236583 4.240731559 H 0.223531013 1.301018186 3.187259937 H -0.335187687 2.203377708 4.592365573 C -1.167717755 0.174664674 4.411759873 H -1.893257034 0.198278528 3.600387961 H -1.711803385 0.379361830 5.334008489 C -0.444681410 -1.191883157 4.515416760 H -0.687345956 -1.836039282 3.672057086 H -0.759787637 -1.719285571 5.414503180 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.92 |