42 Uracil ... Cyclopentane (0.95)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 0.95) 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 1.052885040 -0.861418996 4.274200975 H 1.506737549 -0.953475235 3.286218421 H 1.597387540 -1.525399263 4.943398647 C 1.107198511 0.604533006 4.707136957 H 2.065488502 1.077431940 4.496412668 H 0.919083225 0.686170548 5.780360089 C -0.060153072 1.217347483 3.936365756 H 0.214151204 1.306129086 2.882894134 H -0.344567496 2.208488608 4.287999770 C -1.177097564 0.179775574 4.107394070 H -1.902636843 0.203389428 3.296022158 H -1.721183194 0.384472730 5.029642686 C -0.454061219 -1.186772257 4.211050957 H -0.696725765 -1.830928382 3.367691283 H -0.769167446 -1.714174671 5.110137377 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.97 |