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43 Uracil ... Neopentane (1.05)

From Dataset: S66x8: Dissociation curves for the S66 dataset

Dataset 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 1.05)

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   -0.690481105  -0.033674131   4.918892497
C   -2.007227290   0.707614669   5.133765401
H   -2.714298693   0.089408485   5.688627742
H   -1.847727730   1.627799217   5.697950418
H   -2.464937065   0.969111689   4.178611746
C   -0.075044490  -0.387112053   6.270169939
H    0.868117683  -0.919485363   6.139388108
H    0.121976462   0.512629687   6.854972082
H   -0.746338511  -1.024849060   6.846906687
C    0.274643167   0.859803691   4.143103404
H    1.223213648   0.347208984   3.972749408
H    0.479933366   1.777940140   4.696529777
H   -0.147752221   1.138290300   3.175638965
C   -0.951798299  -1.313708524   4.128527603
H   -1.415536700  -1.091874820   3.165902965
H   -0.019221999  -1.852107444   3.948890923
H   -1.622306107  -1.975522487   4.678712525

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.49