Home Features All Datasets Advanced search How to cite FAQ Contact

11 F3ben ... ben 0.85

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 0.85)

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   -1.899860010  -2.259358467   2.765489689
H   -2.366621504   0.164025905   2.586228643
C    0.210448920  -1.989250472   3.077360568
C   -1.092870161  -1.545466795   2.858706936
C   -1.355561839  -0.180251563   2.757200232
C   -0.316011493   0.740908518   2.874996010
C    0.987027617   0.296319723   3.093010173
C    1.250698195  -1.068680909   3.194708037
H   -0.520087207   1.800223431   2.795428843
H    1.794349255   1.010631673   3.182863053
H    0.414286218  -3.048499852   3.158948763
H    2.262222937  -1.412566832   3.362250802

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes 1.517