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41 Uracil ... Pentane (1.00)

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 1.0)

Tags: dispersion


Structure:

29

N   -0.208904778  -0.964582623   0.534761041
H   -0.224150986  -1.973109396   0.605083859
C   -1.446342078  -0.344581120   0.306658576
O   -2.461236755  -1.010791610   0.197891960
C   -1.357782195   1.103185589   0.228143785
H   -2.256572142   1.667730712   0.049847314
C   -0.163003197   1.709892571   0.381126322
H   -0.046290462   2.782445909   0.333349682
N    0.985452099   1.000824122   0.611206364
H    1.867559779   1.466927772   0.744784302
C    1.027020915  -0.379170109   0.712647232
O    2.049196699  -0.997395477   0.937259786
C    1.143978111   2.357364480   4.087601081
H    0.713129497   2.668413175   3.134818514
H    0.509744200   2.762797601   4.875848732
H    2.126858137   2.817811892   4.180722567
C    1.216994575   0.838493530   4.177119422
H    1.647378219   0.548930674   5.138410377
H    1.891584167   0.447332979   3.412001257
C   -0.147790615   0.180326878   4.022302663
H   -0.819034875   0.549202688   4.803921904
H   -0.595261484   0.490591895   3.072402437
C   -0.091501677  -1.340359673   4.081938159
H    0.332103819  -1.642790088   5.042574346
H    0.600020066  -1.702238612   3.317435731
C   -1.460784599  -1.982232883   3.898164508
H   -1.899163594  -1.708775200   2.937978999
H   -1.403845806  -3.069001270   3.942221696
H   -2.148747377  -1.653886900   4.677397555

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -4.84