43 Uracil ... Neopentane (1.00)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 1.0) Tags: dispersion Structure:
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N 0.626081282 -0.850912653 0.805915691 H 0.409189894 -1.811500558 1.034401423 C -0.432456194 -0.087335807 0.294663759 O -1.530771620 -0.588403128 0.123592574 C -0.066874618 1.291275215 0.019637388 H -0.809743523 1.951810391 -0.392839648 C 1.183542077 1.717935008 0.290533211 H 1.501850224 2.733870641 0.109832837 N 2.134129793 0.886601604 0.819081770 H 3.055335935 1.223901374 1.043427784 C 1.902783188 -0.443178440 1.128311754 O 2.743806306 -1.163923537 1.628587299 C -0.638592112 -0.030600083 4.773585912 C -1.955338297 0.710688717 4.988458816 H -2.662409700 0.092482533 5.543321157 H -1.795838737 1.630873265 5.552643833 H -2.413048072 0.972185737 4.033305161 C -0.023155497 -0.384038005 6.124863354 H 0.920006676 -0.916411315 5.994081523 H 0.173865455 0.515703735 6.709665497 H -0.694449518 -1.021775012 6.701600102 C 0.326532160 0.862877739 3.997796819 H 1.275102641 0.350283032 3.827442823 H 0.531822359 1.781014188 4.551223192 H -0.095863228 1.141364348 3.030332380 C -0.899909306 -1.310634476 3.983221018 H -1.363647707 -1.088800772 3.020596380 H 0.032666994 -1.849033396 3.803584338 H -1.570417114 -1.972448439 4.533405940 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.7 |