Table 4

Three-driverMinVgates
Pd1 Pd2 Pd3 1,6-heptadiene 1,8-nonadiene 1,4-diallyl butane
Po Po* Po Po* Po Po*
0 0 0 −0.005 0 −0.015 0 −0.001 0
0.2 0.2 1 −0.605 −0.819 −0.826 −0.947 −0.993 −0.999
0.4 0.2 0.6 −0.596 −0.775 −0.825 −0.930 −0.996 −0.999
0.6 −0.2 1 −0.610 −0.819 −0.826 −0.947 −0.993 −0.999
0.8 0.2 −1 −0.064 0 −0.289 0 −0.992 0
1 −0.4 1 −0.617 −0.853 −0.828 −0.959 −0.989 −0.999
0.4 −0.2 −0.2 −0.061 0 −0.143 0 −0.954 0
1 −0.2 1 −0.627 −0.878 −0.832 −0.967 −0.984 −0.999
0.6 −0.8 −0.2 0.197 0.378 0.377 0.646 0.988 0.998
−0.4 −0.8 −0.8 0.639 0.898 0.837 0.973 0.993 0.999
0.6 0.8 1 −0.617 −0.950 −0.836 −0.981 −0.969 −0.999
1 1 1 −0.634 −0.926 −0.830 −0.987 −0.957 −0.999
RMSE* 0.213 0.162 0.397
RMSE** 0.244 0.153 0.019

Po and Po* denote the calculated output polarizations based on the SA/CASSCF and TSM methods, respectively.

RMSE* has been calculated based on Po(Pd1, Pd2, Pd3) and Po*(Pd1 + Pd2 + Pd3).

RMSE** has been recalculated when points with Po*= 0 have been omitted.

Rahimi and Nejad

Rahimi and Nejad Nanoscale Research Letters 2012 7:274   doi:10.1186/1556-276X-7-274

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