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35 Neopentane ... Pentane (1.10)

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 1.1)

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   -0.000550754   0.073631134   5.581169377
C    0.000520989  -0.066499971   7.100902331
H   -0.886515036   0.397576071   7.534271744
H    0.009772491  -1.117280218   7.393912200
H    0.879181212   0.413164591   7.534545400
C   -1.240006091  -0.608020897   5.007270866
H   -1.263305305  -0.519063773   3.920441681
H   -1.252091720  -1.669297292   5.260284067
H   -2.150949812  -0.155729639   5.402355986
C    1.252054358  -0.583909673   5.007699039
H    1.273381144  -0.495624008   3.920728080
H    1.285184892  -1.644470513   5.261791358
H    2.153866592  -0.113266361   5.402120161
C   -0.014798629   1.553423625   5.206548101
H    0.862967368   2.064010643   5.605503232
H   -0.015322830   1.679878551   4.122896412
H   -0.902904578   2.046757337   5.604336242

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.25