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45 Ethyne ... Pentane (2.00)

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 2.0)

Tags: dispersion


Structure:

21

C   -0.606189355   0.055874063   0.589004905
H   -1.668036669   0.055776239   0.589011619
C    0.605848727   0.055540867   0.589266243
H    1.667678172   0.054863283   0.589727942
C   -2.530225247  -0.406079767   7.342429508
H   -2.538591876  -1.068033302   6.476018919
H   -2.582143577  -1.032348982   8.233020282
H   -3.432639869   0.202824291   7.309667883
C   -1.269693121   0.448520951   7.353498778
H   -1.286344788   1.121520174   8.213907898
H   -1.244426133   1.082736960   6.464702669
C    0.000225499  -0.389810051   7.393954112
H    0.000228231  -1.007599698   8.297015510
H    0.000292593  -1.078109207   6.544712923
C    1.270124057   0.448566020   7.353585653
H    1.286751882   1.121533134   8.214006957
H    1.244979139   1.082738337   6.464784460
C    2.530646550  -0.406070560   7.342639239
H    2.539026316  -1.068053314   6.476260163
H    3.433025320   0.202860781   7.309912876
H    2.582463780  -1.032285297   8.233272784

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.1