Home Features All Datasets Advanced search How to cite FAQ Contact

guanine trimer

crystal struct (1ZF9); stacked guanine trimer arranged as in DNA, the binding energy of one of the outer guanine monomers is evaluated, subsystemA:1-16; subsystemB: 17-48

From Dataset: L7 dataset

Dataset reference: Sedlak, R., Janowski, T., Pitoňák, M., Řezáč, J., Pulay, P., Hobza, P., J. Chem. Theory Comput., 9(8), 3364-3374 (2013)

Optimization level: DFT-D TPSS/TZVP (only hydrogen positions optimized)




Structure:

48

N       6.392   8.215  35.830
C       7.166   7.124  35.519
N       6.952   6.084  36.266
C       5.944   6.488  37.137
C       5.338   5.822  38.204
O       5.492   4.688  38.607
N       4.395   6.661  38.871
C       4.080   7.958  38.559
N       3.196   8.624  39.322
N       4.632   8.592  37.526
C       5.581   7.803  36.882
H       6.360   9.115  35.370
H       3.905   6.201  39.663
H       7.894   7.170  34.719
H       2.998   9.576  39.055
H       2.769   8.213  40.159
N       6.665   8.853  40.553
C       7.635   8.238  39.879
N       7.807   6.982  40.232
C       6.865   6.766  41.223
C       6.571   5.612  41.963
O       7.103   4.485  41.897
N       5.522   5.859  42.882
C       4.907   7.088  43.075
N       4.067   7.176  44.053
N       5.151   8.148  42.354
C       6.159   7.913  41.451
H       6.292   9.782  40.410
H       5.265   5.069  43.495
H       8.202   8.733  39.102
H       3.862   6.413  44.701
H       3.576   8.051  44.161
N       6.807   8.076  45.803
C       7.701   8.119  44.791
N       8.170   6.960  44.522
C       7.597   6.103  45.431
C       7.781   4.665  45.638
O       8.506   3.870  44.936
N       7.042   4.200  46.733
C       6.203   5.003  47.484
N       5.593   4.383  48.504
N       6.020   6.303  47.246
C       6.754   6.770  46.226
H       6.271   8.839  46.195
H       7.067   3.177  46.909
H       7.925   9.033  44.257
H       5.654   3.371  48.664
H       4.916   4.925  49.020

save structure as file..
Energies:

method counterpoise corrected remark value
QCISD(T)/CBS yes -2.4
QCISD/CBS yes -1.3
MP2.X/CBS yes -1.85
MP2.5/CBS yes -2.34
MP2C/CBS yes -2.22
MP3/CBS yes -0.32
MP2/CBS yes -4.36
SCS(MI)-MP2/CBS yes -2.23
SCS-MP2/CBS yes -1.79
B3-LYP-D3/def2-QZVP no -2.1
BLYP-D3/def2-QZVP no -2.48
TPSS-D3/def2-QZVP no -1.87
PW6D95-D3/def2-QZVP no -1.7
M06-2X-D3/def2-QZVP no -1.71
M06-2X/def2-QZVP no -0.65
TPSS-D/TZVP no -2.19
PM6-D3H4 no -3.5
PM6-DH2 no -4.18
PM6-D no -3.85
SCC-DFTB-D no -1.08