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Fix fluorescence of QUEST#3 addon
This commit is contained in:
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fa31721e7b
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@ -77,8 +77,8 @@
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&$^3\Sigma_u^+ (\Val;\pi \ra \pis)$ &5.53 &5.76 &5.50 &5.75 &5.24 \\
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&$^3\Delta_u (\Val;\pi \ra \pis)$ &6.40 &6.60 &6.40 &6.57 &6.06 \\
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&$^3\Sigma_u^- (\Val;\pi \ra \pis)$ &7.08 &7.29 &7.07 &7.27 &6.72 \\
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&$^1A_u \mathrm{F} (\Val;\pi \ra \pis)$ &3.64 &3.94 &3.64 &3.78 &2.85 \\
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&$^1A_2 \mathrm{F} (\Val;\pi \ra \pis)$ &3.85 &4.11 &3.84 &3.99 &3.08 \\
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&$^1A_u [\mathrm{F}] (\Val;\pi \ra \pis)$ &3.64 &3.94 &3.64 &3.78 &2.85 \\
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&$^1A_2 [\mathrm{F}] (\Val;\pi \ra \pis)$ &3.85 &4.11 &3.84 &3.99 &3.08 \\
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Acrolein &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.78 &3.85 &3.74 &3.68 &3.76\\
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&$^1A^\prime (\Val; \pi \ra \pis)$ & 6.69 &6.80 &6.65 &6.74 &6.51\\
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&$^1A^\prime (\Ryd; n \ra 3s)$ & 7.08 &6.40 &7.07 &6.35 &7.57\\
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@ -122,7 +122,7 @@
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&$^1\Delta (\Val; \pi \ra \pis)$ & 6.07 &6.30 &6.08 &6.25 &5.64\\
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&$^3\Sigma^+ (\Val; \pi \ra \pis)$ & 4.44 &4.80 &4.45 &4.77 &4.11\\
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&$^3\Delta (\Val; \pi \ra \pis)$ & 5.21 &5.50 &5.22 &5.46 &4.80\\
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&$^1A^{\prime\prime} \mathrm{F} (\Val; \pi \ra \pis)$ & 3.54 &3.79 &3.54 &3.73 &2.78\\
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&$^1A^{\prime\prime} [\mathrm{F}] (\Val; \pi \ra \pis)$ & 3.54 &3.79 &3.54 &3.73 &2.78\\
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Cyanoformaldehyde &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.81 &3.97 &3.83 &3.83 &3.77\\
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&$^1A^{\prime\prime} (\Val; \pi \ra \pis)$ & 6.46 &6.74 &6.42 &6.73 &6.07\\
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&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.44 &3.51 &3.46 &3.37 &3.38\\
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@ -176,7 +176,7 @@
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&$^3A_1 (\Val;\pi \ra \pis)$ &4.05 &4.25 &4.03 &4.20 &3.64 \\
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&$^3B_1 (\Ryd;\pi \ra 3s)$ &5.35 &5.40 &5.31 &5.50 &5.08 \\
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&$^3A_1 (\Ryd;\pi \ra 3p)$ &6.82 &7.04 &6.80 &7.09 &6.36 \\
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&$^1A^{\prime\prime} \mathrm{F} (\Val;\pi \ra \pis)$ &0.71 &0.90 &0.68 &0.81 &0.24 \\
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&$^1A^{\prime\prime} [\mathrm{F}] (\Val;\pi \ra \pis)$ &0.71 &0.90 &0.68 &0.81 &0.24 \\
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Dinitrogen &$^1\Pi_g (\Val;n \ra \pis)$ &9.34 &9.44 &9.34 &9.48 &9.16 \\
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&$^1\Sigma_u^- (\Val;\pi \ra \pis)$ &9.88 &10.32 &9.88 &10.26 &9.33 \\
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&$^1\Delta_u (\Val;\pi \ra \pis)$ &10.29 &10.86 &10.29 &10.79 &9.74 \\
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@ -263,7 +263,7 @@
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&$^1A^\prime (\Ryd;n \ra 3s/3p)$ &6.40 &5.84 &6.31 &5.86 &6.48 \\
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&$^3A^{\prime\prime} (\Val;n \ra \pis)$ &1.16 &1.12 &1.14 &1.03 &0.84 \\
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&$^3A^\prime (\Val;\pi \ra \pis)$ &5.60 &5.74 &5.51 &5.75 &5.04 \\
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&$^1A^{\prime\prime} \mathrm{F} (\Val;n \ra \pis)$ &1.67 &1.68 &1.69 &1.55 &1.40 \\
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&$^1A^{\prime\prime} [\mathrm{F}] (\Val;n \ra \pis)$ &1.67 &1.68 &1.69 &1.55 &1.40 \\
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Propynal & $^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.80 &3.96 &3.82 &3.78 &3.81\\
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&$^1A^{\prime\prime} (\Val; \pi \ra \pis)$ & 5.54 &5.71 &5.51 &5.73 &5.20\\
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&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.47 &3.53 &3.49 &3.38 &3.45\\
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@ -13,5 +13,3 @@
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false
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1 1 \Sigma_g 1 1 A_u _ 3.78 _ _ false
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1 1 \Sigma_g 1 1 A_2 _ 3.99 _ _ false
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@ -13,5 +13,3 @@
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false
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1 1 \Sigma_g 1 1 A_u _ 2.85 _ _ false
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1 1 \Sigma_g 1 1 A_2 _ 3.08 _ _ false
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@ -13,5 +13,3 @@
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false
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1 1 \Sigma_g 1 1 A_u _ 3.94 _ _ false
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1 1 \Sigma_g 1 1 A_2 _ 4.11 _ _ false
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@ -13,5 +13,3 @@
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false
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1 1 \Sigma_g 1 1 A_u _ 3.64 _ _ false
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1 1 \Sigma_g 1 1 A_2 _ 3.84 _ _ false
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@ -12,4 +12,3 @@
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1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false
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1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false
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1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false
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1 1 \Sigma^+ 1 1 A^{\prime\prime} _ 3.73 _ _ false
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@ -12,4 +12,3 @@
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1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false
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1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false
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1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false
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1 1 \Sigma^+ 1 1 A^{\prime\prime} _ 2.78 _ _ false
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@ -12,4 +12,3 @@
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1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false
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1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false
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1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.50 _ _ false
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1 1 \Sigma^+ 1 1 A^{\prime\prime} _ 3.79 _ _ false
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@ -12,4 +12,3 @@
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1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false
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1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false
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1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false
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1 1 \Sigma^+ 1 1 A^{\prime\prime} _ 3.54 _ _ false
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@ -15,4 +15,3 @@
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false
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1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false
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1 1 A_1 1 1 A^{\prime\prime} _ 0.81 _ _ false
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@ -15,4 +15,3 @@
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.08 _ _ false
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1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.36 _ _ false
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1 1 A_1 1 1 A^{\prime\prime} _ 0.24 _ _ false
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@ -15,4 +15,3 @@
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 _ _ false
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1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.04 _ _ false
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1 1 A_1 1 1 A^{\prime\prime} _ 0.90 _ _ false
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@ -15,4 +15,3 @@
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.31 _ _ false
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1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false
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1 1 A_1 1 1 A^{\prime\prime} _ 0.68 _ _ false
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@ -12,4 +12,3 @@
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1 1 A^\prime 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
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1 1 A^\prime 2 1 A^{\prime\prime} _ 1.55 _ _ false
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@ -12,4 +12,3 @@
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1 1 A^\prime 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false
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1 1 A^\prime 2 1 A^{\prime\prime} _ 1.40 _ _ false
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@ -12,4 +12,3 @@
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1 1 A^\prime 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false
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1 1 A^\prime 2 1 A^{\prime\prime} _ 1.68 _ _ false
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@ -12,4 +12,3 @@
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1 1 A^\prime 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.31 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 _ _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
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1 1 A^\prime 2 1 A^{\prime\prime} _ 1.69 _ _ false
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12
static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat
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static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat
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@ -0,0 +1,12 @@
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
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1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false
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1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false
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12
static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat
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static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat
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@ -0,0 +1,12 @@
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
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1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false
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1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false
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12
static/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat
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static/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat
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@ -0,0 +1,12 @@
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
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1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false
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1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false
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12
static/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat
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static/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
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1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false
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1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false
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11
static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat
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static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat
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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
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1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.73 _ _ false
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11
static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat
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static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat
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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
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1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 2.78 _ _ false
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11
static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat
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static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat
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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
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1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false
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11
static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat
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static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat
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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
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1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false
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11
static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat
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static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat
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# Molecule : Diazomethane
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# Comment :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
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1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false
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11
static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
11
static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
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@ -0,0 +1,11 @@
|
|||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false
|
||||
11
static/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat
Normal file
11
static/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat
Normal file
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false
|
||||
11
static/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat
Normal file
11
static/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat
Normal file
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false
|
||||
11
static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
11
static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false
|
||||
11
static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
11
static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false
|
||||
11
static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat
Normal file
11
static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat
Normal file
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false
|
||||
11
static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat
Normal file
11
static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat
Normal file
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false
|
||||
Loading…
Reference in New Issue
Block a user