43 Uracil ... Neopentane (1.10)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 1.1) 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 -0.741756528 -0.036711830 5.062480882 C -2.058502713 0.704576970 5.277353786 H -2.765574116 0.086370786 5.832216127 H -1.899003153 1.624761518 5.841538803 H -2.516212488 0.966073990 4.322200131 C -0.126319913 -0.390149752 6.413758324 H 0.816842260 -0.922523062 6.282976493 H 0.070701039 0.509591988 6.998560467 H -0.797613934 -1.027886759 6.990495072 C 0.223367744 0.856765992 4.286691789 H 1.171938225 0.344171285 4.116337793 H 0.428657943 1.774902441 4.840118162 H -0.199027644 1.135252601 3.319227350 C -1.003073722 -1.316746223 4.272115988 H -1.466812123 -1.094912519 3.309491350 H -0.070497422 -1.855145143 4.092479308 H -1.673581530 -1.978560186 4.822300910 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.15 |