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38 Cyclopentane ... Cyclopentane (1.25)

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 1.25)

Tags: dispersion


Structure:

30

C    0.956880185  -0.891845634   1.141950005
H    1.504565968  -1.278357625   0.283420189
H    1.421384473  -1.314777934   2.031025457
C    0.990949429   0.658508299   1.145503845
H    1.510594456   1.023096462   0.259947883
H    1.516258229   1.059818131   2.010537025
C   -0.479451941   1.102318793   1.103879102
H   -0.616268611   2.064877218   0.613567367
H   -0.874742231   1.189071444   2.118069595
C   -1.182106501  -0.052796555   0.393345754
H   -0.948882159  -0.026830303  -0.673804592
H   -2.265664523  -0.033564738   0.501274026
C   -0.530659579  -1.274889539   1.039309594
H   -0.690390612  -2.197020928   0.482992214
H   -0.950849387  -1.415411973   2.036747824
C   -1.115573970  -0.350929472   5.805262328
H   -1.448708468  -0.114230857   4.792677965
H   -1.920362370  -0.894027935   6.298248831
C    0.198032481  -1.146474385   5.757501130
H    0.247977422  -1.804217075   4.891367308
H    0.278320101  -1.777832016   6.641886422
C    1.327347703  -0.083768559   5.758097224
H    1.948612658  -0.144447408   4.866223605
H    1.984757195  -0.233651601   6.613502394
C    0.617174334   1.277900190   5.865964057
H    0.437311158   1.686391975   4.869964933
H    1.197558291   2.012303691   6.421937325
C   -0.724878127   0.943427750   6.515775917
H   -1.464546692   1.735939519   6.410894616
H   -0.584838198   0.751787701   7.582324876

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.71