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23 AcNH2 ... Uracil (1.05)

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 1.05)

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    4.287554627   1.118818337  -0.118379140
H    4.777584074   0.242861157  -0.236317609
C    5.091180639   2.261663276   0.032102556
O    6.306742666   2.166040952   0.016917780
C    4.318588464   3.476979759   0.195246494
H    4.840351454   4.410172622   0.318281617
C    2.969427752   3.415304230   0.189569737
H    2.349023701   4.291664616   0.307246634
N    2.284345645   2.243022722   0.035003971
H    1.251555167   2.233961658   0.034166653
C    2.915235610   1.038553224  -0.127256065
O    2.318046880  -0.025362737  -0.269063556

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -18.9