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43 Uracil ... Neopentane (1.50)

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 1.5)

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   -1.139026502  -0.060247207   6.174970064
C   -2.455772687   0.681041593   6.389842968
H   -3.162844090   0.062835409   6.944705309
H   -2.296273127   1.601226141   6.954027985
H   -2.913482462   0.942538613   5.434689313
C   -0.523589887  -0.413685129   7.526247506
H    0.419572286  -0.946058439   7.395465675
H   -0.326568935   0.486056611   8.111049649
H   -1.194883908  -1.051422136   8.102984254
C   -0.173902230   0.833230615   5.399180971
H    0.774668251   0.320635908   5.228826975
H    0.031387969   1.751367064   5.952607344
H   -0.596297618   1.111717224   4.431716532
C   -1.400343696  -1.340281600   5.384605170
H   -1.864082097  -1.118447896   4.421980532
H   -0.467767396  -1.878680520   5.204968490
H   -2.070851504  -2.002095563   5.934790092

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.92