43 Uracil ... Neopentane (0.90)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 0.9) 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 -0.532671616 -0.024325058 4.476972993 C -1.849417801 0.716963742 4.691845897 H -2.556489204 0.098757558 5.246708238 H -1.689918241 1.637148290 5.256030914 H -2.307127576 0.978460762 3.736692242 C 0.082764999 -0.377762980 5.828250435 H 1.025927172 -0.910136290 5.697468604 H 0.279785951 0.521978760 6.413052578 H -0.588529022 -1.015499987 6.404987183 C 0.432452656 0.869152764 3.701183900 H 1.381023137 0.356558057 3.530829904 H 0.637742855 1.787289213 4.254610273 H 0.010057268 1.147639373 2.733719461 C -0.793988810 -1.304359451 3.686608099 H -1.257727211 -1.082525747 2.723983461 H 0.138587490 -1.842758371 3.506971419 H -1.464496618 -1.966173414 4.236793021 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.87 |