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38 Cyclopentane ... Cyclopentane (1.50)

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 1.5)

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   -1.100567481  -0.320764068   6.490422844
H   -1.433701979  -0.084065453   5.477838481
H   -1.905355881  -0.863862531   6.983409347
C    0.213038970  -1.116308981   6.442661646
H    0.262983911  -1.774051671   5.576527824
H    0.293326590  -1.747666612   7.327046938
C    1.342354192  -0.053603155   6.443257740
H    1.963619147  -0.114282004   5.551384121
H    1.999763684  -0.203486197   7.298662910
C    0.632180823   1.308065594   6.551124573
H    0.452317647   1.716557379   5.555125449
H    1.212564780   2.042469095   7.107097841
C   -0.709871638   0.973593154   7.200936433
H   -1.449540203   1.766104923   7.096055132
H   -0.569831709   0.781953105   8.267485392

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.79