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43 Uracil ... Neopentane (0.90)

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 0.9)

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   -0.532671616  -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

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.87