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20 AcOH ... AcOH (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:

16

C   -1.061709204   1.297140572   0.292060003
O   -0.358161116   2.270458613   0.531812668
O   -0.589303516   0.094917758   0.003788813
H    0.404435659   0.127722621   0.018411838
C   -2.558427798   1.342549823   0.296257320
H   -2.895997978   2.347464002   0.518316340
H   -2.932889278   1.022390451  -0.672995551
H   -2.937211960   0.644910433   1.039557084
C    3.222542615   1.110336186   0.274498927
O    2.518924250   0.137021698   0.034711325
O    2.750116281   2.312771574   0.562277398
H    1.756327741   2.279873340   0.547876894
C    4.719255063   1.064433440   0.272534532
H    5.056834627   0.063114247   0.035009037
H    5.100753608   1.774786379  -0.456934366
H    5.090771374   1.367127957   1.248589893

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -14.56