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38 Cyclopentane ... Cyclopentane (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:

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   -1.072020562  -0.263380269   7.793807095
H   -1.405155060  -0.026681654   6.781222732
H   -1.876808962  -0.806478732   8.286793598
C    0.241585889  -1.058925182   7.746045897
H    0.291530830  -1.716667872   6.879912075
H    0.321873509  -1.690282813   8.630431189
C    1.370901111   0.003780644   7.746641991
H    1.992166066  -0.056898205   6.854768372
H    2.028310603  -0.146102398   8.602047161
C    0.660727742   1.365449393   7.854508824
H    0.480864566   1.773941178   6.858509700
H    1.241111699   2.099852894   8.410482092
C   -0.681324719   1.030976953   8.504320684
H   -1.420993284   1.823488722   8.399439383
H   -0.541284790   0.839336904   9.570869643

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.2