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EnzoMonino 2022-06-08 14:17:56 +02:00
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commit c518fc6356
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Manuscript/CBD.tex
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@ -549,6 +549,10 @@ PC-NEVPT2(4,4) &6-31+G(d)& $1.409$ & $2.652$ & $4.120$ \\
%& aug-cc-pVDZ & $1.558$ & $3.670$ & $4.254$ \\ %& aug-cc-pVDZ & $1.558$ & $3.670$ & $4.254$ \\
%& aug-cc-pVTZ & $1.568$ & $3.678$ & $4.270$ \\ %& aug-cc-pVTZ & $1.568$ & $3.678$ & $4.270$ \\
%& aug-cc-pVQZ & $1.574$ & $3.681$ & $4.280$ \\[0.1cm] %& aug-cc-pVQZ & $1.574$ & $3.681$ & $4.280$ \\[0.1cm]
%MRCI(4,4)+Q & 6-31+G(d) & $1.525$ & $3.515$ & $4.165$ \\
% & aug-cc-pVDZ & $1.510$ & $3.347$ & $4.142$ \\
% & aug-cc-pVTZ & $1.519$ & $3.342$ & $4.159$ \\
% & aug-cc-pVQZ & $1.525$ & $3.342$ & $4.169$ \\[0.1cm]
CASSCF(12,12) &6-31+G(d)& $1.675$ & $3.924$ & $4.220$ \\ CASSCF(12,12) &6-31+G(d)& $1.675$ & $3.924$ & $4.220$ \\
& aug-cc-pVDZ & $1.685$ & $3.856$ & $4.221$ \\ & aug-cc-pVDZ & $1.685$ & $3.856$ & $4.221$ \\
& aug-cc-pVTZ & $1.686$ & $3.844$ & $4.217$ \\ & aug-cc-pVTZ & $1.686$ & $3.844$ & $4.217$ \\