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35 Neopentane ... Pentane (1.05)

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 1.05)

Tags: dispersion


Structure:

34

C   -2.530382875  -0.417575328   0.681306427
H   -2.559886030  -0.982789976  -0.250156186
H   -2.554036254  -1.133864955   1.502657895
H   -3.436213548   0.184143757   0.736771328
C   -1.276156833   0.443634931   0.750024835
H   -1.278083837   1.025217854   1.675085476
H   -1.280338992   1.168555644  -0.067158059
C    0.002204702  -0.380716198   0.678992565
H    0.007828937  -1.111413037   1.493831222
H    0.006248662  -0.960522698  -0.248820457
C    1.268333474   0.462396346   0.749369126
H    1.262019855   1.044250286   1.674246445
H    1.261634884   1.187057109  -0.068034584
C    2.534966272  -0.380424693   0.680686361
H    2.572440242  -0.945716519  -0.250451864
H    3.431981168   0.234414915   0.735577717
H    2.569207714  -1.095810030   1.502456084
C   -0.000537272   0.069223982   5.426112154
C    0.000534471  -0.070907123   6.945845108
H   -0.886501554   0.393168919   7.379214521
H    0.009785973  -1.121687370   7.238854977
H    0.879194694   0.408757439   7.379488177
C   -1.239992609  -0.612428049   4.852213643
H   -1.263291823  -0.523470925   3.765384458
H   -1.252078238  -1.673704444   5.105226844
H   -2.150936330  -0.160136791   5.247298763
C    1.252067840  -0.588316825   4.852641816
H    1.273394626  -0.500031160   3.765670857
H    1.285198374  -1.648877665   5.106734135
H    2.153880074  -0.117673513   5.247062938
C   -0.014785147   1.549016473   5.051490878
H    0.862980850   2.059603491   5.450446009
H   -0.015309348   1.675471399   3.967839189
H   -0.902891096   2.042350185   5.449279019

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.48