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61 Pentane ... AcOH (1.50)

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 1.5)

Tags: mixed


Structure:

25

C   -2.275344982  -0.135074939   0.831333870
H   -2.490717763  -0.727926686  -0.057566351
H   -2.226323818  -0.818446408   1.678823407
H   -3.112025664   0.544943419   0.987400079
C   -0.961698124   0.619277891   0.669399201
H   -0.788699202   1.250431809   1.544702661
H   -1.026176875   1.295445240  -0.186458382
C    0.226502174  -0.314710314   0.479985794
H    0.309444388  -0.975139115   1.348037935
H    0.039150560  -0.965998753  -0.378789833
C    1.543001678   0.421174521   0.268999505
H    1.711638628   1.107771769   1.102446539
H    1.466094657   1.043743312  -0.625293582
C    2.727576325  -0.526860908   0.137459311
H    2.588741553  -1.203213913  -0.705757340
H    3.661501004   0.011693084  -0.015968628
H    2.835194072  -1.137409942   1.034075121
C   -0.754080681  -0.358038341   5.506550538
O   -1.176694621  -1.473218588   5.309403959
O   -1.567773039   0.700927177   5.739140018
H   -2.468535148   0.346546639   5.698604278
C    0.686186382   0.051627740   5.523755921
H    1.312009447  -0.818553205   5.365600762
H    0.862223796   0.785901374   4.740631341
H    0.923497629   0.520928694   6.475558312

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.78