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41 Uracil ... Pentane (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   -0.208904778  -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    1.282056488   2.375283614   5.730289787
H    0.851207874   2.686332309   4.777507220
H    0.647822577   2.780716735   6.518537438
H    2.264936514   2.835731026   5.823411273
C    1.355072952   0.856412664   5.819808128
H    1.785456596   0.566849808   6.781099083
H    2.029662544   0.465252113   5.054689963
C   -0.009712238   0.198246012   5.664991369
H   -0.680956498   0.567121822   6.446610610
H   -0.457183107   0.508511029   4.715091143
C    0.046576700  -1.322440539   5.724626865
H    0.470182196  -1.624870954   6.685263052
H    0.738098443  -1.684319478   4.960124437
C   -1.322706222  -1.964313749   5.540853214
H   -1.761085217  -1.690856066   4.580667705
H   -1.265767429  -3.051082136   5.584910402
H   -2.010669000  -1.635967766   6.320086261

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.98