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23 AcNH2 ... Uracil (1.25)

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 1.25)

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    4.634746391   1.124043387  -0.114007233
H    5.124775838   0.248086207  -0.231945702
C    5.438372403   2.266888326   0.036474463
O    6.653934430   2.171266002   0.021289687
C    4.665780228   3.482204809   0.199618401
H    5.187543218   4.415397672   0.322653524
C    3.316619516   3.420529280   0.193941644
H    2.696215465   4.296889666   0.311618541
N    2.631537409   2.248247772   0.039375878
H    1.598746931   2.239186708   0.038538560
C    3.262427374   1.043778274  -0.122884158
O    2.665238644  -0.020137687  -0.264691649

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -15.21