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EAs for Julien

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Pierre-Francois Loos 2019-10-14 22:29:42 +02:00
parent 6abea2f1a1
commit ff1e62dce7
3 changed files with 19525 additions and 10908 deletions
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10
Data/DNA_EA.dat
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@ -1,5 +1,5 @@
A 73-24-5 1.572302 0.818218 0.4735 0.1725 -0.54
C 71-30-7 1.400624 0.613380 0.2638 -0.0257 NA
G 73-40-5 1.884993 1.122363 0.7487 0.4149 NA
T 65-71-4 1.194189 0.388406 0.0564 -0.2136 -0.29
U 66-22-8 1.157819 0.350665 0.0124 -0.2832 -0.22
A 73-24-5 1.572302 -1.112845488267253E-002 -1.244641965646358E-002 0.818218 -5.905035393513733E-003 -5.850193328953127E-003 0.4735 0.1725 -0.54
C 71-30-7 1.400624 -1.104440375011201E-002 -1.232916433335030E-002 0.613380 -5.855474578578402E-003 -5.807852486273912E-003 0.2638 -0.0257 NA
G 73-40-5 1.884993 -1.139399072772152E-002 -1.290878357845295E-002 1.122363 0.0 0.0 0.7487 0.4149 NA
T 65-71-4 1.194189 -1.125726615899225E-002 -1.278928447622424E-002 0.388406 -5.942694859945368E-003 -5.970028247300262E-003 0.0564 -0.2136 -0.29
U 66-22-8 1.157819 -1.116178581583812E-002 -1.263984272930559E-002 0.350665 -5.928731990069141E-003 -5.951570440565138E-003 0.0124 -0.2832 -0.22

19
Manuscript/GW-srDFT.tex
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@ -629,7 +629,6 @@ The CCSD(T)/def2-TZVPP and experimental results are reported for comparison purp
%\caption{
%EAs (in eV) of the five canonical nucleobases computed at the {\GOWO}@PBE level of theory for various basis sets.
%The deviation with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values are reported in square brackets.
%The extrapolation error is reported in parenthesis.
%The experimental results are reported for comparison purposes.
%\label{tab:DNA_EA}
%}
@ -639,16 +638,16 @@ The CCSD(T)/def2-TZVPP and experimental results are reported for comparison purp
% \cline{3-7}
% Method & Basis & \tabc{Adenine} & \tabc{Cytosine} & \tabc{Guanine} & \tabc{Thymine} & \tabc{Uracil} \\
% \hline
% {\GOWO}@PBE\fnm[1] & def2-SVP & -1.57[-] & -1.40[-] & -1.88[-] & -1.19[-] & -1.16[-] \\
% {\GOWO}@PBE+srLDA\fnm[1] & def2-SVP & [-] & [-] & [-] & [-] & [-] \\
% {\GOWO}@PBE+srPBE\fnm[1] & def2-SVP & [-] & [-] & [-] & [-] & [-] \\
% {\GOWO}@PBE\fnm[2] & def2-TZVP & -0.81[-] & -0.61[-] & -1.11[-] & -0.38[-] & -0.34[-] \\
% {\GOWO}@PBE+srLDA\fnm[1] & def2-TZVP & [-] & [-] & [-] & [-] & [-] \\
% {\GOWO}@PBE+srPBE\fnm[1] & def2-TZVP & [-] & [-] & [-] & [-] & [-] \\
% {\GOWO}@PBE\fnm[2] & def2-QZVP & -0.47[-] & -0.26[-] & -0.75[-] & -0.06[-] & -0.01[-] \\
% {\GOWO}@PBE\fnm[3] & def2-TQZVP & -0.21(1) & -0.01(1) & -0.46(2) & +0.18(1) & +0.25(1) \\
% {\GOWO}@PBE\fnm[1] & def2-SVP & -1.57 & -1.40 & -1.88 & -1.19 & -1.16 \\
% {\GOWO}@PBE+srLDA\fnm[1] & def2-SVP & -1.27 & -1.10 & -1.57 & -0.89 & -0.85 \\
% {\GOWO}@PBE+srPBE\fnm[1] & def2-SVP & -1.23 & -1.07 & -1.53 & -0.85 & -0.81 \\
% {\GOWO}@PBE\fnm[2] & def2-TZVP & -0.82 & -0.61 & -1.12 & -0.39 & -0.35 \\
% {\GOWO}@PBE+srLDA\fnm[1] & def2-TZVP & -0.66 & -0.45 & & -0.23 & -0.19 \\
% {\GOWO}@PBE+srPBE\fnm[1] & def2-TZVP & -0.66 & -0.46 & & -0.23 & -0.19 \\
% {\GOWO}@PBE\fnm[2] & def2-QZVP & -0.47 & -0.26 & -0.75 & -0.06 & -0.01 \\
% {\GOWO}@PBE\fnm[3] & def2-TQZVP & -0.17 & +0.03 & -0.41 & +0.21 & +0.28 \\
% \hline
% Experiment\fnm[5] & & 0.54 & & & 0.29 & 0.22 \\
% Experiment\fnm[5] & & 0.54 & & & 0.29 & 0.22 \\
% \end{tabular}
% \end{ruledtabular}
% \fnt[1]{This work.}

30404
Notebooks/GW100.nb
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