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44 Ethene ... Pentane (0.95)

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 0.95)

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   -2.532753602  -0.388146179   4.060538200
H   -2.562247045  -1.001166962   3.159348321
H   -2.568887551  -1.062366798   4.916155214
H   -3.433924959   0.222870249   4.077784145
C   -1.271317116   0.464529237   4.096356137
H   -1.271722981   1.084622808   4.995750081
H   -1.262928769   1.151437553   3.247295725
C   -0.000042855  -0.373028334   4.069412930
H   -0.000196910  -1.059701041   4.921244944
H    0.000098212  -1.000606171   3.172770438
C    1.271177552   0.464558095   4.096817467
H    1.271450554   1.084368846   4.996302877
H    1.262982727   1.151632745   3.247909840
C    2.532628932  -0.388166417   4.060993283
H    2.562252403  -1.001022916   3.159684105
H    3.433807042   0.222769751   4.078571322
H    2.568547293  -1.062622498   4.916498994

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.97