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44 Ethene ... Pentane (0.90)

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 0.9)

Tags: dispersion


Structure:

23

C    0.666400380   0.183810777   0.419736827
H    1.228881823  -0.329883014   1.186259711
H    1.228035558   0.697208130  -0.347609893
C   -0.665973577   0.182973428   0.419611910
H   -1.227921712  -0.331498899   1.186103344
H   -1.228184271   0.695645746  -0.347748081
C   -2.532742003  -0.378073821   3.905600263
H   -2.562235446  -0.991094604   3.004410384
H   -2.568875952  -1.052294440   4.761217277
H   -3.433913360   0.232942607   3.922846208
C   -1.271305517   0.474601595   3.941418200
H   -1.271711382   1.094695166   4.840812144
H   -1.262917170   1.161509911   3.092357788
C   -0.000031256  -0.362955976   3.914474993
H   -0.000185311  -1.049628683   4.766307007
H    0.000109811  -0.990533813   3.017832501
C    1.271189151   0.474630453   3.941879530
H    1.271462153   1.094441204   4.841364940
H    1.262994326   1.161705103   3.092971903
C    2.532640531  -0.378094059   3.906055346
H    2.562264002  -0.990950558   3.004746168
H    3.433818641   0.232842109   3.923633385
H    2.568558892  -1.052550140   4.761561057

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.66