43 Uracil ... Neopentane (1.25)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 1.25) Tags: dispersion Structure:
29
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 -0.892925790 -0.045667517 5.485805522 C -2.209671975 0.695621283 5.700678426 H -2.916743378 0.077415099 6.255540767 H -2.050172415 1.615805831 6.264863443 H -2.667381750 0.957118303 4.745524771 C -0.277489175 -0.399105439 6.837082964 H 0.665672998 -0.931478749 6.706301133 H -0.080468223 0.500636301 7.421885107 H -0.948783196 -1.036842446 7.413819712 C 0.072198482 0.847810305 4.710016429 H 1.020768963 0.335215598 4.539662433 H 0.277488681 1.765946754 5.263442802 H -0.350196906 1.126296914 3.742551990 C -1.154242984 -1.325701910 4.695440628 H -1.617981385 -1.103868206 3.732815990 H -0.221666684 -1.864100830 4.515803948 H -1.824750792 -1.987515873 5.245625550 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.05 |