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Uracil dimer stack

MP2/CBS extrapolation: cc-pVTZ to cc-pVQZ, CCSD(T) correction in modified (see orig. paper) cc-pVTZ basis set

From Dataset: S22 – benchmark noncovalent complexes

Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993

Optimization level: MP2/cc-pVTZ

Tags: Complex,S22, S26,stack,dispersion bonded,nucleic base


Structure:

24

N     2.0113587   -1.2132073   -0.0980673
C     2.0257076   -0.6971797   -1.3644029
H     2.2975208   -1.3910592   -2.1456459
C     1.7145226    0.5919651   -1.6124892
H     1.7272873    0.9908466   -2.6120050
C     1.3089605    1.4575340   -0.5205890
O     0.9205926    2.6110864   -0.6260457
N     1.3768885    0.8397454    0.7346356
H     1.0518040    1.3862229    1.5233710
C     1.6459909   -0.4852113    1.0187267
O     1.5611090   -0.9718061    2.1298059
H     2.1294635   -2.2015046    0.0568134
N    -2.0113587    1.2132073   -0.0980673
C    -2.0257076    0.6971797   -1.3644029
H    -2.2975208    1.3910592   -2.1456459
C    -1.7145226   -0.5919651   -1.6124892
H    -1.7272873   -0.9908466   -2.6120050
C    -1.3089605   -1.4575340   -0.5205890
O    -0.9205926   -2.6110864   -0.6260457
N    -1.3768885   -0.8397454    0.7346356
H    -1.0518040   -1.3862229    1.5233710
C    -1.6459909    0.4852113    1.0187267
O    -1.5611090    0.9718061    2.1298059
H    -2.1294635    2.2015046    0.0568134
    

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Energies:

method counterpoise corrected remark value
MP2/CBS yes -11.15
CCSD(T)/CBS yes -9.88