43 Uracil ... Neopentane (2.00)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 2.0) 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 -1.619977199 -0.088740063 7.521793340 C -2.936723384 0.652548737 7.736666244 H -3.643794787 0.034342553 8.291528585 H -2.777223824 1.572733285 8.300851261 H -3.394433159 0.914045757 6.781512589 C -1.004540584 -0.442177985 8.873070782 H -0.061378411 -0.974551295 8.742288951 H -0.807519632 0.457563755 9.457872925 H -1.675834605 -1.079914992 9.449807530 C -0.654852927 0.804737759 6.746004247 H 0.293717554 0.292143052 6.575650251 H -0.449562728 1.722874208 7.299430620 H -1.077248315 1.083224368 5.778539808 C -1.881294393 -1.368774456 6.731428446 H -2.345032794 -1.146940752 5.768803808 H -0.948718093 -1.907173376 6.551791766 H -2.551802201 -2.030588419 7.281613368 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.23 |