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11 F3ben ... ben 1.10

From Dataset: X40x10: Dissociation curves for the X40 data set

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.1)

Tags: stack, fluorine


Structure:

24

F   -1.914074031  -1.171208027  -0.110672709
H   -2.180664731   1.398938308  -0.409375369
C    0.373446598  -0.776856318   0.213048434
C   -0.901105553  -0.295713511  -0.038342168
C   -1.178590841   1.051075840  -0.215317349
C   -0.111215305   1.930588158  -0.127725254
C    1.187438475   1.517317904   0.123482484
C    1.394209663   0.156584712   0.290367081
F   -0.346665186   3.242328465  -0.288420034
H    2.000411788   2.222856141   0.189254724
H    0.559538929  -1.828333656   0.360285918
F    2.639006191  -0.274021355   0.541291643
H   -2.023345973  -2.215178875   3.566092949
H   -2.490107467   0.208205497   3.386831903
C    0.086962957  -1.945070880   3.877963828
C   -1.216356124  -1.501287203   3.659310196
C   -1.479047802  -0.136071971   3.557803492
C   -0.439497456   0.785088110   3.675599270
C    0.863541654   0.340499315   3.893613433
C    1.127212232  -1.024501317   3.995311297
H   -0.643573170   1.844403023   3.596032103
H    1.670863292   1.054811265   3.983466313
H    0.290800255  -3.004320260   3.959552023
H    2.138736974  -1.368387240   4.162854062

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -4.066