Table
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@ -4552,13 +4552,15 @@ for basis in ['dz', 'tz', 'qz']:
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print("Basis,Method,Mu,Molecule,TotalEnergy,TotalEnergyErr,AtomizationEnergy,AtomizationEnergyErr,Ndet")
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def print_data(x,basis,method,mu):
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ndet = ""
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ndet = ","
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if mu is None:
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mu = ""
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if len(x[0]) == 5:
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for line in x[2:]:
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if line[0] != "":
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if mu is not "":
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if mu == "opt":
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ndet = ""
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elif mu is not "":
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ndet = line[-1]
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line = [ line[0], line[1], "", line[2], ""]
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line = ",".join([str(x) for x in line[:5]])
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@ -4566,7 +4568,9 @@ def print_data(x,basis,method,mu):
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else:
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for line in x[2:]:
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if line[0] != "":
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if mu is not "":
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if mu == "opt":
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ndet = ""
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elif mu is not "":
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ndet = line[-1]
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line = ",".join([str(x) for x in line[:5]])
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print (f"{basis},{method},{mu},{line},{ndet}")
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@ -5227,13 +5231,13 @@ summary(raw_data)
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Max. : -0.0226 Max. :1.1423 Max. :1.1520 Max. :198.3121
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NA's :55 NA's :1295 NA's :408 NA's :1343
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Ndet ref ae.diff
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Min. : 0 Min. :0.00000 Min. :-70.699
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1st Qu.: 31 1st Qu.:0.09243 1st Qu.: -5.196
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Median : 899 Median :0.24300 Median : 0.000
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Mean : 1229087 Mean :0.29096 Mean : -3.109
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3rd Qu.: 78705 3rd Qu.:0.42940 3rd Qu.: 0.000
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Min. : 1 Min. :0.00000 Min. :-70.699
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1st Qu.: 43 1st Qu.:0.09243 1st Qu.: -5.196
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Median : 1200 Median :0.24300 Median : 0.000
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Mean : 1265121 Mean :0.29096 Mean : -3.109
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3rd Qu.: 91236 3rd Qu.:0.42940 3rd Qu.: 0.000
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Max. :19555662 Max. :1.13690 Max. : 12.632
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NA's :1139 NA's :408
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NA's :1194 NA's :408
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#+end_example
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*** Figure energy H2O
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@ -5789,6 +5793,44 @@ p
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#+RESULTS:
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[[file:/tmp/babel-RBQjE9/figureD9kKIs.png]]
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*** Fraction of determinants
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#+begin_src R :results output :exports both :session *R*
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molecules <- levels(ref$"Molecule")
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raw_data$"NdetFraction" <- as.numeric(levels(factor(raw_data$"Mu")))
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molecules="H2O"
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for (mol in molecules)
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{
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fraction = list()
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data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVDZ" & Molecule == mol ))
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data$"Mu" <- as.numeric(levels(factor(data$"Mu")))
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NdetFCI <- subset(data, Mu == Inf)$Ndet
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print (NdetFCI)
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fraction <- data["Ndet"]/NdetFCI * 100.
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print ("COUCOU")
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for (x in fraction) {
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print(row(x))
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}
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print (fraction)
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}
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#+end_src
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#+RESULTS:
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#+begin_example
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Error in `$<-.data.frame`(`*tmp*`, "NdetFraction", value = c(NA, 0, 0.25, :
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replacement has 9 rows, data has 3070
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In addition: Warning message:
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NAs introduced by coercion
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[1] 109904
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[1] "COUCOU"
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Error in row(x) : a matrix-like object is required as argument to 'row'
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In addition: Warning message:
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In as.numeric(levels(factor(data$Mu))) : NAs introduced by coercion
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#+end_example
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*** Figure MAD R DZ
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#+begin_src R :results output :session *R* :exports both
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data <- data.frame(ref["Molecule"])
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@ -566,64 +566,43 @@ The 55 molecules of the benchmark for the Gaussian-1
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theory\cite{Pople_1989,Curtiss_1990} were chosen to test the quality
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of the RSDFT-CIPSI trial wave functions for energy differences.
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\begin{table}[h]
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\centering
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\begin{tabular}{lcrr}
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Method & Basis & $\mu$ & MAD (kcal/mol) \\
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\hline
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PBE & VDZ-BFD & & 5.02 \\
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& VTZ-BFD & & 4.57 \\
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& VQZ-BFD & & 5.31 \\
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BLYP & VDZ-BFD & & 9.53 \\
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& VTZ-BFD & & 5.58 \\
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& VQZ-BFD & & 5.86 \\
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PBE0 & VDZ-BFD & & 11.20 \\
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& VTZ-BFD & & 6.40 \\
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& VQZ-BFD & & 6.28 \\
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B3LYP & VDZ-BFD & & 11.27 \\
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& VTZ-BFD & & 7.27 \\
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& VQZ-BFD & & 6.75 \\
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\hline
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CCSD(T) & VDZ-BFD & & 24.10 \\
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& VTZ-BFD & & 9.11 \\
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& VQZ-BFD & & 4.52 \\
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\hline
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RSDFT-CIPSI & VDZ-BFD & 0 & 10.08 \\
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& & 1/4 & 5.55 \\
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& & 1/2 & 13.42 \\
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& & 1 & 17.07 \\
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& & 2 & 19.20 \\
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& & 5 & 22.93 \\
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& & $\infty$ & 23.62 \\
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& VTZ-BFD & 0 & 6.31 \\
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& & 1/4 & 4.58 \\
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& & 1/2 & 6.77 \\
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& & 1 & 9.06 \\
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& VQZ-BFD & 0 & 6.35 \\
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& & 1/4 & 5.48 \\
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& & 1/2 & 6.35 \\
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\hline
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DMC/RSDFT-CIPSI & VDZ-BFD & 0 & 5.07 $\pm$ 0.44 \\
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& & 1/4 & 4.04 $\pm$ 0.37 \\
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& & 1/2 & 3.74 $\pm$ 0.35 \\
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& & 1 & 5.42 $\pm$ 0.29 \\
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& & 2 & 5.98 $\pm$ 0.83 \\
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& & 5 & 6.18 $\pm$ 0.84 \\
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& & $\infty$ & 7.38 $\pm$ 1.08 \\
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& & Optimal & 5.84 $\pm$ 1.75 \\
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& VTZ-BFD & 0 & 3.52 $\pm$ 0.19 \\
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& & 1/4 & 3.39 $\pm$ 0.77 \\
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& & 1/2 & 2.46 $\pm$ 0.18 \\
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& & 1 & 4.38 $\pm$ 0.94 \\
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& VQZ-BFD & 0 & 3.16 $\pm$ 0.26 \\
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& & 1/4 & 2.90 $\pm$ 0.25 \\
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& & 1/2 & 2.06 $\pm$ 0.35 \\
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\hline
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\end{tabular}
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\begin{squeezetable}
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\begin{table}
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\caption{Mean absolute deviations obtained with the different
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methods and basis sets.}
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\label{tab:mad}
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\begin{ruledtabular}
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\begin{tabular}{lrrrr}
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Method & \(\mu\) & VDZ-BFD & VTZ-BFD & VQZ-BFD\\
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\hline
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PBE & 0 & 5.02 & 4.57 & 5.31\\
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BLYP & 0 & 9.53 & 5.58 & 5.86\\
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PBE0 & 0 & 11.20 & 6.40 & 6.28\\
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B3LYP & 0 & 11.27 & 7.27 & 6.75\\
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\hline
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CCSD(T) & \(\infty\) & 24.10 & 9.11 & 4.52\\
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\hline
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RSDFT-CIPSI & 0 & 10.08 & 6.31 & 6.35\\
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& 1/4 & 5.55 & 4.58 & 5.48\\
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& 1/2 & 13.42 & 6.77 & 6.35\\
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& 1 & 17.07 & 9.06 & \\
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& 2 & 19.20 & & \\
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& 5 & 22.93 & & \\
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& \(\infty\) & 23.62 & & \\
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\hline
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DMC@RSDFT-CIPSI & 0 & 5.07 \(\pm\) 0.44 & 3.52 \(\pm\) 0.19 & 3.16 \(\pm\) 0.26\\
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& 1/4 & 4.04 \(\pm\) 0.37 & 3.39 \(\pm\) 0.77 & 2.90 \(\pm\) 0.25\\
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& 1/2 & 3.74 \(\pm\) 0.35 & 2.46 \(\pm\) 0.18 & 2.06 \(\pm\) 0.35\\
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& 1 & 5.42 \(\pm\) 0.29 & 4.38 \(\pm\) 0.94 & \\
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& 2 & 5.98 \(\pm\) 0.83 & & \\
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& 5 & 6.18 \(\pm\) 0.84 & & \\
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& \(\infty\) & 7.38 \(\pm\) 1.08 & & \\
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& Opt. & 5.84 \(\pm\) 1.75 & & \\
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\end{tabular}
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\end{ruledtabular}
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\end{table}
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\end{squeezetable}
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\begin{figure}[h]
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\centering
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