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23 AcNH2 ... Uracil (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: h-bond


Structure:

21

C   -1.232727003   1.211638964  -0.141624061
O   -0.571276673   2.242015733   0.025616787
N   -0.670580510   0.003888780  -0.314281473
H    0.343846945  -0.090560105  -0.308326667
H   -1.244213734  -0.806323699  -0.446682710
C   -2.738244955   1.266757664  -0.155886572
H   -3.077975339   1.646605106   0.804501592
H   -3.202115034   0.302865489  -0.346211116
H   -3.049987473   1.975490493  -0.918597367
N    4.027142025   1.114899267  -0.121658308
H    4.517171472   0.238942087  -0.239596777
C    4.830768037   2.257744206   0.028823388
O    6.046330064   2.162121882   0.013638612
C    4.058175862   3.473060689   0.191967326
H    4.579938852   4.406253552   0.315002449
C    2.709015150   3.411385160   0.186290569
H    2.088611099   4.287745546   0.303967466
N    2.023933043   2.239103652   0.031724803
H    0.991142565   2.230042588   0.030887485
C    2.654823008   1.034634154  -0.130535233
O    2.057634278  -0.029281807  -0.272342724

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -17.7