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20 AcOH ... AcOH (1.00)

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 1.0)

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    2.799564974   1.108464452   0.271261944
O    2.095946609   0.135149964   0.031474342
O    2.327138640   2.310899840   0.559040415
H    1.333350100   2.278001606   0.544639911
C    4.296277422   1.062561706   0.269297549
H    4.633856986   0.061242513   0.031772054
H    4.677775967   1.772914645  -0.460171349
H    4.667793733   1.365256223   1.245352910

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -19.09