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scemama 2021-11-12 17:14:41 +00:00
parent 03211e9aad
commit d7ff0d01c0
36 changed files with 1363 additions and 73 deletions
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4
404.html
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@ -40,7 +40,7 @@
<meta name="twitter:card" content="summary" /> <meta name="twitter:card" content="summary" />
<meta name="twitter:site" content="@LCPQ_UMR5626" /> <meta name="twitter:site" content="@LCPQ_UMR5626" />
<meta name="twitter:creator" content="@LCPQ_UMR5626" /> <meta name="twitter:creator" content="@LCPQ_UMR5626" />
<meta name="generator" content="Hugo 0.89.0" /> <meta name="generator" content="Hugo 0.89.2" />
<link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous"> <link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous"> <link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous">
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" /> <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
@ -215,7 +215,7 @@ MathJax.Hub.Config({
</p> </p>
<p class="credits theme-by text-muted"> <p class="credits theme-by text-muted">
<a href="https://gohugo.io">Hugo v0.89.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a> <a href="https://gohugo.io">Hugo v0.89.2</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
</p> </p>
</div> </div>

4
categories/index.html
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@ -41,7 +41,7 @@
<meta name="twitter:card" content="summary" /> <meta name="twitter:card" content="summary" />
<meta name="twitter:site" content="@LCPQ_UMR5626" /> <meta name="twitter:site" content="@LCPQ_UMR5626" />
<meta name="twitter:creator" content="@LCPQ_UMR5626" /> <meta name="twitter:creator" content="@LCPQ_UMR5626" />
<meta name="generator" content="Hugo 0.89.0" /> <meta name="generator" content="Hugo 0.89.2" />
<link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous"> <link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous"> <link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous">
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" /> <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
@ -288,7 +288,7 @@ MathJax.Hub.Config({
</p> </p>
<p class="credits theme-by text-muted"> <p class="credits theme-by text-muted">
<a href="https://gohugo.io">Hugo v0.89.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a> <a href="https://gohugo.io">Hugo v0.89.2</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
</p> </p>
</div> </div>

2
data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.97 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false

2
data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.97 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false

2
data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.88 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false

2
data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.88 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false

2
data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.79 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false

2
data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.79 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false

2
data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.96 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false

2
data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.96 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false

2
data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.84 94.3 0.056 false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 94.3 0.056 false

2
data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.84 94.3 0.056 false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 94.3 0.056 false

2
data/abs/hydrogen_chloride_CCSD(T)(a)_aug-cc-pVTZ.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.82 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false

2
data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.84 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false

2
data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.85 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.85 _ _ false

2
data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.83 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.83 _ _ false

2
data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.91 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false

2
data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.98 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false

2
data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.73 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.73 _ _ false

2
data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.97 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false

2
data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.98 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false

2
data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.98 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false

2
data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.91 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false

2
data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.84 94.3 0.056 false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 94.3 0.056 false

44
data/database.json
View File

@ -665,7 +665,7 @@
"/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.88 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.88 _ _ false\n",
"/QUESTDB_website/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.11 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.44 _ _ false\n", "/QUESTDB_website/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.11 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.44 _ _ false\n",
"/QUESTDB_website/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.10 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", "/QUESTDB_website/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.10 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.82 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.82 _ _ false\n",
"/QUESTDB_website/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.67 _ _ false\n", "/QUESTDB_website/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.67 _ _ false\n",
"/QUESTDB_website/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n", "/QUESTDB_website/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n",
"/QUESTDB_website/data/abs/imidazole_TBE_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 93.0 0.001 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 89.6 0.124 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 93.6 0.028 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};\\pi \\rightarrow 3p) 6.83 88.9 0.035 true\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.73 98.3 _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.66 97.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 97.9 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.31 97.3 _ false\n", "/QUESTDB_website/data/abs/imidazole_TBE_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 93.0 0.001 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 89.6 0.124 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 93.6 0.028 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};\\pi \\rightarrow 3p) 6.83 88.9 0.035 true\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.73 98.3 _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.66 97.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 97.9 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.31 97.3 _ false\n",
@ -673,7 +673,7 @@
"/QUESTDB_website/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 2.24 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.68 _ _ false\n", "/QUESTDB_website/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 2.24 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.68 _ _ false\n",
"/QUESTDB_website/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.05 _ _ false\n", "/QUESTDB_website/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.05 _ _ false\n",
"/QUESTDB_website/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.78 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.13 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.41 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.48 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.71 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.06 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.63 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.98 _ _ false\n", "/QUESTDB_website/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.78 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.13 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.41 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.48 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.71 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.06 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.63 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.98 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.83 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.83 _ _ false\n",
"/QUESTDB_website/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.62 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.88 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.94 _ _ false\n", "/QUESTDB_website/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.62 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.88 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.94 _ _ false\n",
"/QUESTDB_website/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", "/QUESTDB_website/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n",
"/QUESTDB_website/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.81 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", "/QUESTDB_website/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.81 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n",
@ -718,7 +718,7 @@
"/QUESTDB_website/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.65 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 7.20 1 _ false\n", "/QUESTDB_website/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.65 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 7.20 1 _ false\n",
"/QUESTDB_website/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n", "/QUESTDB_website/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n",
"/QUESTDB_website/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.04 _ _ false\n", "/QUESTDB_website/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.04 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.98 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.98 _ _ false\n",
"/QUESTDB_website/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.89 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 7.00 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.21 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.67 _ _ false\n", "/QUESTDB_website/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.89 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 7.00 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.21 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.67 _ _ false\n",
"/QUESTDB_website/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.69 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.84 _ _ false\n", "/QUESTDB_website/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.69 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.84 _ _ false\n",
"/QUESTDB_website/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", "/QUESTDB_website/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n",
@ -761,7 +761,7 @@
"/QUESTDB_website/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.20 _ _ false\n", "/QUESTDB_website/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.20 _ _ false\n",
"/QUESTDB_website/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.81 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.18 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.81 _ _ false\n", "/QUESTDB_website/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.81 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.18 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.81 _ _ false\n",
"/QUESTDB_website/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.06 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.81 _ _ false\n", "/QUESTDB_website/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.06 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.81 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.84 94.3 0.056 false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 94.3 0.056 false\n",
"/QUESTDB_website/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.79 _ _ false\n", "/QUESTDB_website/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.79 _ _ false\n",
"/QUESTDB_website/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n", "/QUESTDB_website/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n",
"/QUESTDB_website/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.90 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", "/QUESTDB_website/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.90 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n",
@ -904,7 +904,7 @@
"/QUESTDB_website/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n", "/QUESTDB_website/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n",
"/QUESTDB_website/data/abs/cclf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.39 _ _ false\n", "/QUESTDB_website/data/abs/cclf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.39 _ _ false\n",
"/QUESTDB_website/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.28 _ _ false\n", "/QUESTDB_website/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.28 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.97 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.97 _ _ false\n",
"/QUESTDB_website/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.39 _ _ false\n", "/QUESTDB_website/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.39 _ _ false\n",
"/QUESTDB_website/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.34 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.27 _ _ false\n", "/QUESTDB_website/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.34 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.27 _ _ false\n",
"/QUESTDB_website/data/abs/hsif_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", "/QUESTDB_website/data/abs/hsif_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n",
@ -940,7 +940,7 @@
"/QUESTDB_website/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.23 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.98 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.23 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.98 _ _ false\n",
"/QUESTDB_website/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.30 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.71 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.42 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.96 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ true\n", "/QUESTDB_website/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.30 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.71 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.42 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.96 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ true\n",
"/QUESTDB_website/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.60 _ _ false\n", "/QUESTDB_website/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.60 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.97 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.97 _ _ false\n",
"/QUESTDB_website/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.72 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.34 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.34 _ _ false\n", "/QUESTDB_website/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.72 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.34 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.34 _ _ false\n",
"/QUESTDB_website/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.61 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.01 _ _ false\n", "/QUESTDB_website/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.61 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.01 _ _ false\n",
"/QUESTDB_website/data/abs/glyoxal_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.71 _ _ false\n", "/QUESTDB_website/data/abs/glyoxal_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.71 _ _ false\n",
@ -1011,7 +1011,7 @@
"/QUESTDB_website/data/abs/pyrazine_exp.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.8 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.5 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.4 _ _ true\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.2 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 4.49 _ _ false\n", "/QUESTDB_website/data/abs/pyrazine_exp.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.8 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.5 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.4 _ _ true\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.2 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 4.49 _ _ false\n",
"/QUESTDB_website/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.02 _ _ false\n", "/QUESTDB_website/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.02 _ _ false\n",
"/QUESTDB_website/data/abs/tetrazine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.35 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n", "/QUESTDB_website/data/abs/tetrazine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.35 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.79 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.79 _ _ false\n",
"/QUESTDB_website/data/abs/pyrimidine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n", "/QUESTDB_website/data/abs/pyrimidine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n",
"/QUESTDB_website/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.56 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.12 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.29 _ _ false\n", "/QUESTDB_website/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.56 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.12 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.29 _ _ false\n",
"/QUESTDB_website/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.16 _ _ false\n", "/QUESTDB_website/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.16 _ _ false\n",
@ -1044,7 +1044,7 @@
"/QUESTDB_website/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.45 _ _ false\n", "/QUESTDB_website/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.45 _ _ false\n",
"/QUESTDB_website/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n", "/QUESTDB_website/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n",
"/QUESTDB_website/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.56 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.17 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.92 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.51 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.75 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.41 _ _ false\n", "/QUESTDB_website/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.56 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.17 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.92 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.51 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.75 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.41 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.88 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n",
"/QUESTDB_website/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n", "/QUESTDB_website/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n",
"/QUESTDB_website/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n", "/QUESTDB_website/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n",
"/QUESTDB_website/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.52 _ _ false\n", "/QUESTDB_website/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.52 _ _ false\n",
@ -1141,7 +1141,7 @@
"/QUESTDB_website/data/abs/thioacetone_FCI_6-31+G(d).dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.61 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.36 _ _ false\n", "/QUESTDB_website/data/abs/thioacetone_FCI_6-31+G(d).dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.61 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.36 _ _ false\n",
"/QUESTDB_website/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R};n \\rightarrow 3p) 7.60 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.20 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", "/QUESTDB_website/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R};n \\rightarrow 3p) 7.60 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.20 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n",
"/QUESTDB_website/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.57 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.18 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.94 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.77 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.43 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.42 _ _ false\n", "/QUESTDB_website/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.57 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.18 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.94 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.77 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.43 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.42 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.84 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n",
"/QUESTDB_website/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.08 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.64 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.81 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.24 _ _ false\n", "/QUESTDB_website/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.08 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.64 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.81 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.24 _ _ false\n",
"/QUESTDB_website/data/abs/triazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.33 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n", "/QUESTDB_website/data/abs/triazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.33 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n",
"/QUESTDB_website/data/abs/benzene_CC3_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 86.3 _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 92.9 _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.52 92.8 _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.08 93.4 0.066 false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 92.8 _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 98.6 _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 97.1 _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.1 _ false\n", "/QUESTDB_website/data/abs/benzene_CC3_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 86.3 _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 92.9 _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.52 92.8 _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.08 93.4 0.066 false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 92.8 _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 98.6 _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 97.1 _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.1 _ false\n",
@ -1298,7 +1298,7 @@
"/QUESTDB_website/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.06 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n", "/QUESTDB_website/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.06 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n",
"/QUESTDB_website/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.13 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 7.66 _ _ false\n", "/QUESTDB_website/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.13 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 7.66 _ _ false\n",
"/QUESTDB_website/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.17 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.24 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ true\n", "/QUESTDB_website/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.17 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.24 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ true\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.97 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.97 _ _ false\n",
"/QUESTDB_website/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.18 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.31 _ _ false\n", "/QUESTDB_website/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.18 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.31 _ _ false\n",
"/QUESTDB_website/data/abs/silylidene_CCSDTQP_6-31+G(d).dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", "/QUESTDB_website/data/abs/silylidene_CCSDTQP_6-31+G(d).dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n",
"/QUESTDB_website/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n", "/QUESTDB_website/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n",
@ -1335,7 +1335,7 @@
"/QUESTDB_website/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.58 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.72 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.99 _ _ false\n", "/QUESTDB_website/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.58 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.72 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.99 _ _ false\n",
"/QUESTDB_website/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.25 0 _ false\n", "/QUESTDB_website/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.25 0 _ false\n",
"/QUESTDB_website/data/abs/diazirine_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.81 _ _ false\n", "/QUESTDB_website/data/abs/diazirine_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.81 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.73 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.73 _ _ false\n",
"/QUESTDB_website/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.32 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.79 _ _ false\n", "/QUESTDB_website/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.32 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.79 _ _ false\n",
"/QUESTDB_website/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.81 _ _ false\n", "/QUESTDB_website/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.81 _ _ false\n",
"/QUESTDB_website/data/abs/formamide_TBE(Full)_CBS.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 90.8 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.81 88.6 0.001 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.41 89.6 0.111 true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.64 89.3 0.251 true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.37 97.7 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.2 _ false\n", "/QUESTDB_website/data/abs/formamide_TBE(Full)_CBS.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 90.8 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.81 88.6 0.001 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.41 89.6 0.111 true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.64 89.3 0.251 true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.37 97.7 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.2 _ false\n",
@ -1363,13 +1363,13 @@
"/QUESTDB_website/data/abs/carbon_trimer_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 \\Delta_g (\\mathrm{R};double) 5.22 1.0 _ false\n 1 1 A_1 1 1 \\Sigma_g^+ (\\mathrm{R};double) 5.91 1.0 _ false\n", "/QUESTDB_website/data/abs/carbon_trimer_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 \\Delta_g (\\mathrm{R};double) 5.22 1.0 _ false\n 1 1 A_1 1 1 \\Sigma_g^+ (\\mathrm{R};double) 5.91 1.0 _ false\n",
"/QUESTDB_website/data/abs/cyclopentadiene_TBE(Full)_CBS.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.55 93.8 0.084 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.80 94.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.42 94.2 0.037 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.47 93.8 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.55 94.2 0.046 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.52 78.9 0.001 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.31 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.75 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.38 97.9 _ false\n", "/QUESTDB_website/data/abs/cyclopentadiene_TBE(Full)_CBS.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.55 93.8 0.084 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.80 94.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.42 94.2 0.037 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.47 93.8 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.55 94.2 0.046 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.52 78.9 0.001 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.31 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.75 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.38 97.9 _ false\n",
"/QUESTDB_website/data/abs/methylenecyclopropene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n", "/QUESTDB_website/data/abs/methylenecyclopropene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.98 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.98 _ _ false\n",
"/QUESTDB_website/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.86 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", "/QUESTDB_website/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.86 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n",
"/QUESTDB_website/data/abs/hexatriene_CCSD_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.57 _ _ true\n", "/QUESTDB_website/data/abs/hexatriene_CCSD_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.57 _ _ true\n",
"/QUESTDB_website/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.28 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.60 _ _ false\n", "/QUESTDB_website/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.28 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.60 _ _ false\n",
"/QUESTDB_website/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.80 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.00 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.08 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.81 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.69 _ _ false\n", "/QUESTDB_website/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.80 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.00 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.08 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.81 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.69 _ _ false\n",
"/QUESTDB_website/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n", "/QUESTDB_website/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.85 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.85 _ _ false\n",
"/QUESTDB_website/data/abs/hcf_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", "/QUESTDB_website/data/abs/hcf_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n",
"/QUESTDB_website/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.35 _ _ false\n", "/QUESTDB_website/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.35 _ _ false\n",
"/QUESTDB_website/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.79 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n", "/QUESTDB_website/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.79 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n",
@ -1377,7 +1377,7 @@
"/QUESTDB_website/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.17 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.62 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.18 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.35 _ _ false\n", "/QUESTDB_website/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.17 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.62 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.18 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.35 _ _ false\n",
"/QUESTDB_website/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n", "/QUESTDB_website/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n",
"/QUESTDB_website/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.96 _ _ false\n", "/QUESTDB_website/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.96 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.84 94.3 0.056 false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 94.3 0.056 false\n",
"/QUESTDB_website/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.43 _ _ false\n", "/QUESTDB_website/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.43 _ _ false\n",
"/QUESTDB_website/data/abs/hsif_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", "/QUESTDB_website/data/abs/hsif_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n",
"/QUESTDB_website/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.08 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.16 _ _ true\n", "/QUESTDB_website/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.08 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.16 _ _ true\n",
@ -1732,7 +1732,7 @@
"/QUESTDB_website/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.66 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.55 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.70 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.07 _ _ false\n", "/QUESTDB_website/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.66 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.55 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.70 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.07 _ _ false\n",
"/QUESTDB_website/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.22 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.24 _ _ false\n", "/QUESTDB_website/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.22 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.24 _ _ false\n",
"/QUESTDB_website/data/abs/difluorodiazirine_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.55 _ _ false\n", "/QUESTDB_website/data/abs/difluorodiazirine_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.55 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.98 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.98 _ _ false\n",
"/QUESTDB_website/data/abs/acetone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.63 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.70 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", "/QUESTDB_website/data/abs/acetone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.63 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.70 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n",
"/QUESTDB_website/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.38 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", "/QUESTDB_website/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.38 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n",
"/QUESTDB_website/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 93.1 0.002 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 91.4 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.50 93.3 0.026 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 98.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 98.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.4 _ false\n", "/QUESTDB_website/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 93.1 0.002 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 91.4 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.50 93.3 0.026 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 98.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 98.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.4 _ false\n",
@ -1748,7 +1748,7 @@
"/QUESTDB_website/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.14 90.1 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.97 88.6 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 86.9 0.078 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 85.6 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.66 91.1 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.73 84.2 _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 92.8 0.063 false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.20 93.8 _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.25 90.8 0.037 false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R};n \\rightarrow 3p) 7.45 91.4 0.128 false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.94 90.5 0.285 true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 97.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 98.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 97.6 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.93 96.1 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.08 97.0 _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 97.0 _ false\n", "/QUESTDB_website/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.14 90.1 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.97 88.6 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 86.9 0.078 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 85.6 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.66 91.1 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.73 84.2 _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 92.8 0.063 false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.20 93.8 _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.25 90.8 0.037 false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R};n \\rightarrow 3p) 7.45 91.4 0.128 false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.94 90.5 0.285 true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 97.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 98.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 97.6 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.93 96.1 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.08 97.0 _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 97.0 _ false\n",
"/QUESTDB_website/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", "/QUESTDB_website/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n",
"/QUESTDB_website/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n", "/QUESTDB_website/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.91 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.91 _ _ false\n",
"/QUESTDB_website/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.43 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.59 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.55 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ false\n", "/QUESTDB_website/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.43 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.59 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.55 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ false\n",
"/QUESTDB_website/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n", "/QUESTDB_website/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n",
"/QUESTDB_website/data/abs/thioacrolein_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.16 _ _ false\n", "/QUESTDB_website/data/abs/thioacrolein_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.16 _ _ false\n",
@ -1769,7 +1769,7 @@
"/QUESTDB_website/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.71 _ _ false\n", "/QUESTDB_website/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.71 _ _ false\n",
"/QUESTDB_website/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.27 _ _ false\n", "/QUESTDB_website/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.27 _ _ false\n",
"/QUESTDB_website/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.15 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.75 _ _ false\n", "/QUESTDB_website/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.15 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.75 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.79 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.79 _ _ false\n",
"/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.70 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n", "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.70 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n",
"/QUESTDB_website/data/abs/furan_CC3_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.08 93.8 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 93.0 0.163 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.58 92.4 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.63 93.9 0.038 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 93.6 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.23 93.5 0.007 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.02 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.59 97.9 _ false\n", "/QUESTDB_website/data/abs/furan_CC3_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.08 93.8 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 93.0 0.163 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.58 92.4 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.63 93.9 0.038 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 93.6 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.23 93.5 0.007 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.02 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.59 97.9 _ false\n",
"/QUESTDB_website/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.68 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.20 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.57 _ _ false\n", "/QUESTDB_website/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.68 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.20 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.57 _ _ false\n",
@ -1913,7 +1913,7 @@
"/QUESTDB_website/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.21 _ _ false\n", "/QUESTDB_website/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.21 _ _ false\n",
"/QUESTDB_website/data/abs/pyrrole_CC3_6-31+G(d).dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.25 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.27 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.91 _ _ false\n", "/QUESTDB_website/data/abs/pyrrole_CC3_6-31+G(d).dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.25 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.27 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.91 _ _ false\n",
"/QUESTDB_website/data/abs/silylidene_CC3_aug-cc-pV5Z.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", "/QUESTDB_website/data/abs/silylidene_CC3_aug-cc-pV5Z.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.91 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.91 _ _ false\n",
"/QUESTDB_website/data/abs/water_TBE_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.62 93.4 0.054 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.41 93.6 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.99 93.6 0.100 false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.25 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.24 98.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.54 98.2 _ false\n", "/QUESTDB_website/data/abs/water_TBE_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.62 93.4 0.054 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.41 93.6 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.99 93.6 0.100 false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.25 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.24 98.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.54 98.2 _ false\n",
"/QUESTDB_website/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 93.8 0.084 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.77 94.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.40 94.2 0.037 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.45 93.8 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.56 94.2 0.046 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 78.9 0.010 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.73 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.36 97.9 _ false\n", "/QUESTDB_website/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 93.8 0.084 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.77 94.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.40 94.2 0.037 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.45 93.8 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.56 94.2 0.046 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 78.9 0.010 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.73 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.36 97.9 _ false\n",
"/QUESTDB_website/data/abs/pyridazine_CC3_6-31+G(d).dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.27 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n", "/QUESTDB_website/data/abs/pyridazine_CC3_6-31+G(d).dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.27 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n",
@ -2411,7 +2411,7 @@
"/QUESTDB_website/data/abs/hcp_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n", "/QUESTDB_website/data/abs/hcp_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n",
"/QUESTDB_website/data/abs/hsif_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.12 _ _ false\n", "/QUESTDB_website/data/abs/hsif_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.12 _ _ false\n",
"/QUESTDB_website/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.77 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n", "/QUESTDB_website/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.77 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.96 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.96 _ _ false\n",
"/QUESTDB_website/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n", "/QUESTDB_website/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n",
"/QUESTDB_website/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.17 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n", "/QUESTDB_website/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.17 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n",
"/QUESTDB_website/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.13 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", "/QUESTDB_website/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.13 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n",
@ -2491,7 +2491,7 @@
"/QUESTDB_website/data/abs/pyrazine_CC3_6-31+G(d).dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.36 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.38 _ _ false\n", "/QUESTDB_website/data/abs/pyrazine_CC3_6-31+G(d).dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.36 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.38 _ _ false\n",
"/QUESTDB_website/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.54 _ _ false\n", "/QUESTDB_website/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.54 _ _ false\n",
"/QUESTDB_website/data/abs/sicl2_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.40 _ _ false\n", "/QUESTDB_website/data/abs/sicl2_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.40 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.88 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n",
"/QUESTDB_website/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.54 _ _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.54 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.14 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 6.34 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", "/QUESTDB_website/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.54 _ _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.54 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.14 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 6.34 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n",
"/QUESTDB_website/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n", "/QUESTDB_website/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n",
"/QUESTDB_website/data/abs/furan_exp.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.61 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.75 _ _ false\n", "/QUESTDB_website/data/abs/furan_exp.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.61 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.75 _ _ false\n",
@ -2588,7 +2588,7 @@
"/QUESTDB_website/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.30 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.27 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.89 _ _ false\n", "/QUESTDB_website/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.30 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.27 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.89 _ _ false\n",
"/QUESTDB_website/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.61 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.96 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.78 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.40 _ _ false\n", "/QUESTDB_website/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.61 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.96 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.78 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.40 _ _ false\n",
"/QUESTDB_website/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 89.8 0.001 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 91.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.44 97.6 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 98.4 _ false\n", "/QUESTDB_website/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 89.8 0.001 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 91.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.44 97.6 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 98.4 _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.96 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.96 _ _ false\n",
"/QUESTDB_website/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.98 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n", "/QUESTDB_website/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.98 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n",
"/QUESTDB_website/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.84 _ _ false\n", "/QUESTDB_website/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.84 _ _ false\n",
"/QUESTDB_website/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : MS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 11.08 _ _ false\n", "/QUESTDB_website/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : MS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 11.08 _ _ false\n",
@ -2744,7 +2744,7 @@
"/QUESTDB_website/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n", "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n",
"/QUESTDB_website/data/abs/cyanogen_FCI_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.58 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.87 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", "/QUESTDB_website/data/abs/cyanogen_FCI_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.58 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.87 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n",
"/QUESTDB_website/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.80 _ _ false\n", "/QUESTDB_website/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.80 _ _ false\n",
"/QUESTDB_website/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.84 94.3 0.056 false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 94.3 0.056 false\n",
"/QUESTDB_website/data/abs/ccl2_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.20 _ _ false\n", "/QUESTDB_website/data/abs/ccl2_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.20 _ _ false\n",
"/QUESTDB_website/data/abs/pyridine_CC3_6-31+G(d).dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.98 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.50 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.54 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n", "/QUESTDB_website/data/abs/pyridine_CC3_6-31+G(d).dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.98 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.50 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.54 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n",
"/QUESTDB_website/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.52 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n", "/QUESTDB_website/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.52 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n",

13
dataset/index.html
View File

@ -59,7 +59,7 @@
"headline": "Dataset", "headline": "Dataset",
"description" : "function adjustSticky() { const height = $(\u0022nav\u0022).height() $(\u0022thead.sticky tr th \u0022).css(\u0022top\u0022, height) } window.onload = async () = { window.browser = bowser.getParser(window.navigator.userAgent); $(\u0022input[type=\u0027checkbox\u0027]\u0022).trigger(\u0022change\u0022) $(\u0022input[type=\u0027number\u0027].range\u0022).trigger(\u0022change\u0022) adjustSticky(); $(window).resize(adjustSticky) var slist = $(\u0022#SelectList\u0022) getAllSelect().each(function () { $(\u0022\u0022).text($(\u0027label[for=\u0022\u0027 \u002b $(this).attr(\u0027id\u0027) \u002b \u0027\u0022]\u0027).text()).appendTo(slist) }) $(\u0027[data-needbrowser],[data-neednotbrowser]\u0027).each(function () { function test(key, value) { switch (key) { case \u0022", "description" : "function adjustSticky() { const height = $(\u0022nav\u0022).height() $(\u0022thead.sticky tr th \u0022).css(\u0022top\u0022, height) } window.onload = async () = { window.browser = bowser.getParser(window.navigator.userAgent); $(\u0022input[type=\u0027checkbox\u0027]\u0022).trigger(\u0022change\u0022) $(\u0022input[type=\u0027number\u0027].range\u0022).trigger(\u0022change\u0022) adjustSticky(); $(window).resize(adjustSticky) var slist = $(\u0022#SelectList\u0022) getAllSelect().each(function () { $(\u0022\u0022).text($(\u0027label[for=\u0022\u0027 \u002b $(this).attr(\u0027id\u0027) \u002b \u0027\u0022]\u0027).text()).appendTo(slist) }) $(\u0027[data-needbrowser],[data-neednotbrowser]\u0027).each(function () { function test(key, value) { switch (key) { case \u0022",
"inLanguage" : "en", "inLanguage" : "en",
"wordCount": 2193 , "wordCount": 2189 ,
"datePublished" : "0001-01-01T00:00:00", "datePublished" : "0001-01-01T00:00:00",
"dateModified" : "0001-01-01T00:00:00", "dateModified" : "0001-01-01T00:00:00",
"image" : "https:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png", "image" : "https:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png",
@ -91,7 +91,7 @@
<meta name="twitter:card" content="summary" /> <meta name="twitter:card" content="summary" />
<meta name="twitter:site" content="@LCPQ_UMR5626" /> <meta name="twitter:site" content="@LCPQ_UMR5626" />
<meta name="twitter:creator" content="@LCPQ_UMR5626" /> <meta name="twitter:creator" content="@LCPQ_UMR5626" />
<meta name="generator" content="Hugo 0.89.0" /> <meta name="generator" content="Hugo 0.89.2" />
<link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous"> <link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous"> <link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous">
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" /> <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
@ -303,6 +303,9 @@ MathJax.Hub.Config({
<script src="https://lcpq.github.io/QUESTDB_website/js/GeometriesLoader.js"></script> <script src="https://lcpq.github.io/QUESTDB_website/js/GeometriesLoader.js"></script>
<script src="https://lcpq.github.io/QUESTDB_website/js/GeometryParseMetadataExtension.js"></script> <script src="https://lcpq.github.io/QUESTDB_website/js/GeometryParseMetadataExtension.js"></script>
<script src="https://lcpq.github.io/QUESTDB_website/js/tableToCSV.js"></script> <script src="https://lcpq.github.io/QUESTDB_website/js/tableToCSV.js"></script>
<script src="https://lcpq.github.io/QUESTDB_website/js/texparser.js"></script>
<script src="https://lcpq.github.io/QUESTDB_website/js/unicodetable.js"></script>
<script src="https://lcpq.github.io/QUESTDB_website/js/MoleculeFormater.js"></script>
<script> <script>
function adjustSticky() { function adjustSticky() {
const height = $("nav").height() const height = $("nav").height()
@ -592,7 +595,7 @@ MathJax.Hub.Config({
return "Unnamed set" return "Unnamed set"
} }
case "molecule": case "molecule":
return mhchemCE.extract(value) return moleculeFormater.toUnicode(value)
break; break;
default: default:
return value.toString() return value.toString()
@ -914,7 +917,7 @@ MathJax.Hub.Config({
Reflect.setPrototypeOf(ex[3], VertExcitationKind.prototype) Reflect.setPrototypeOf(ex[3], VertExcitationKind.prototype)
var tr = $("<tr/>") var tr = $("<tr/>")
if (printmol) { if (printmol) {
$("<th/>", { scope: "row", rowspan: moldat.size }).text((mhchemCE.test(molecule) ? MathJaxUtils.getMathJaxString(molecule.toString()) : molecule)).appendTo(tr) $("<th/>", { scope: "row", rowspan: moldat.size }).text(moleculeFormater.toWebLatex(molecule)).appendTo(tr)
printmol = false printmol = false
} }
var Vertkindtext = "" var Vertkindtext = ""
@ -1286,7 +1289,7 @@ function getFluoFilesName(){
</p> </p>
<p class="credits theme-by text-muted"> <p class="credits theme-by text-muted">
<a href="https://gohugo.io">Hugo v0.89.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a> <a href="https://gohugo.io">Hugo v0.89.2</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
</p> </p>
</div> </div>

4
index.html
View File

@ -43,7 +43,7 @@
<meta name="twitter:card" content="summary" /> <meta name="twitter:card" content="summary" />
<meta name="twitter:site" content="@LCPQ_UMR5626" /> <meta name="twitter:site" content="@LCPQ_UMR5626" />
<meta name="twitter:creator" content="@LCPQ_UMR5626" /> <meta name="twitter:creator" content="@LCPQ_UMR5626" />
<meta name="generator" content="Hugo 0.89.0" /> <meta name="generator" content="Hugo 0.89.2" />
<link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous"> <link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous"> <link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous">
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" /> <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
@ -350,7 +350,7 @@ The corresponding literature references associated with the QUEST dataset can be
</p> </p>
<p class="credits theme-by text-muted"> <p class="credits theme-by text-muted">
<a href="https://gohugo.io">Hugo v0.89.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a> <a href="https://gohugo.io">Hugo v0.89.2</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
</p> </p>
</div> </div>

6
js/GeometriesLoader.js
View File

@ -2,13 +2,13 @@ class GeometriesLoader{
static async loadForAsync(array){ static async loadForAsync(array){
var xyzs=[] var xyzs=[]
for (const item of array) { for (const item of array) {
const mymol=mhchemCE.extract(item.molecule).toLowerCase().replace(" ","_") const mymol=moleculeFormater.toFileName(item.molecule)
const myset=item.set.split("#").join("") const myset=item.set.replace('#','')
try { try {
const mol=await Geometry.loadXYZAsync(`/${myset}/${mymol}.xyz`) const mol=await Geometry.loadXYZAsync(`/${myset}/${mymol}.xyz`)
xyzs.push(mol) xyzs.push(mol)
} catch (error) { } catch (error) {
console.error("Geometry not found",item) console.error("Geometry not found",item,error)
} }
} }
return xyzs.flat() return xyzs.flat()

35
js/MoleculeFormater.js Normal file
View File

@ -0,0 +1,35 @@
class moleculeFormater{
static get __mathRegEx() {
return /(?:(?<!\\)|(?<=\\{2}))\$(.*?)(?:(?<!\\)|(?<=\\{2}))\$/gi
}
static toWebLatex(string) {
if(mhchemCE.test(string)) {
return MathJaxUtils.getMathJaxString(string)
}
else {
return string.replace(moleculeFormater.__mathRegEx,(v,p1)=>MathJaxUtils.getMathJaxString(p1))
}
}
static toUnicode(string) {
if (mhchemCE.test(string)) {
return mhchemCE.extract(string)
}
else {
return string.replace(moleculeFormater.__mathRegEx,(v,p1)=>{
return texparser.parse_str(p1,0).text
})
}
}
static toFileName(string) {
var molpart = string
if (mhchemCE.test(molpart)) {
molpart = mhchemCE.extract(molpart)
}
else {
molpart = molpart.replace(moleculeFormater.__mathRegEx,(v,p1)=>{
return p1.replace('\\','')
})
}
return molpart.toLowerCase().replace(' ','_')
}
}

17
js/data.js
View File

@ -1,13 +1,14 @@
class excitationTypes { class excitationTypes {
static get Valence() { return new excitationType(1, new description("Valence")) } static get Valence() { return new excitationType(1, new description("Valence")) }
static get Rydberg() { return new excitationType(1 << 1, new description("Rydberg")) } static get Rydberg() { return new excitationType(1 << 1, new description("Rydberg")) }
static get PiPis() { return new excitationType(1 << 2, new description(String.raw`\pi \rightarrow \pi^\star`, true)) } static get CT() { return new excitationType(1 << 2, new description("CT")) }
static get nPis() { return new excitationType(1 << 3, new description(String.raw`n \rightarrow \pi^\star`, true)) } static get PiPis() { return new excitationType(1 << 3, new description(String.raw`\pi \rightarrow \pi^\star`, true)) }
static get Single() { return new excitationType(1 << 4, new description("Single")) } static get nPis() { return new excitationType(1 << 4, new description(String.raw`n \rightarrow \pi^\star`, true)) }
static get Double() { return new excitationType(1 << 5, new description("Double")) } static get Single() { return new excitationType(1 << 5, new description("Single")) }
static get SingletSinglet() { return new excitationType(1 << 6, new description(String.raw`\mathrm{Singlet} \rightarrow \mathrm{Singlet}`, true)) } static get Double() { return new excitationType(1 << 6, new description("Double")) }
static get SingletTriplet() { return new excitationType(1 << 7, new description(String.raw`\mathrm{Singlet} \rightarrow \mathrm{Triplet}`, true)) } static get SingletSinglet() { return new excitationType(1 << 7, new description(String.raw`\mathrm{Singlet} \rightarrow \mathrm{Singlet}`, true)) }
static get DoubletDoublet() { return new excitationType(1 << 8, new description(String.raw`\mathrm{Doublet} \rightarrow \mathrm{Doublet}`, true)) } static get SingletTriplet() { return new excitationType(1 << 8, new description(String.raw`\mathrm{Singlet} \rightarrow \mathrm{Triplet}`, true)) }
static get DoubletDoublet() { return new excitationType(1 << 9, new description(String.raw`\mathrm{Doublet} \rightarrow \mathrm{Doublet}`, true)) }
// Max bit shifts is 31 because int are int32 So 1 << 31 are -2147483648 // Max bit shifts is 31 because int are int32 So 1 << 31 are -2147483648
static get Others() { return new excitationType(1 << 31, new description("Others")) } static get Others() { return new excitationType(1 << 31, new description("Others")) }
static get All() { return EnumUltils.getAll(this, excitationType) } static get All() { return EnumUltils.getAll(this, excitationType) }
@ -185,6 +186,8 @@ class excitationBase {
this.type.Value = this.type | excitationTypes.Rydberg this.type.Value = this.type | excitationTypes.Rydberg
} else if (ty.includes(String.raw`\mathrm{V}`)) { } else if (ty.includes(String.raw`\mathrm{V}`)) {
this.type.Value = this.type | excitationTypes.Valence this.type.Value = this.type | excitationTypes.Valence
} else if (ty.includes(String.raw`\mathrm{CT}`)) {
this.type.Value = this.type | excitationTypes.CT
} else if (ty.toLowerCase()===excitationTypes.Double.description.string.toLowerCase()){ } else if (ty.toLowerCase()===excitationTypes.Double.description.string.toLowerCase()){
this.type.Value = this.type | excitationTypes.Double this.type.Value = this.type | excitationTypes.Double
} }

385
js/texparser.js Normal file
View File

@ -0,0 +1,385 @@
// source: https://github.com/kercl/LaTeX-to-Unicode/tree/master
texparser = {
replace_chars: function(x, table) {
var res = "";
for(i in x)
if(x[i] in table)
res = res + table[x[i]];
else
res = res + x[i];
return res;
},
trim_tokens: function(tokens) {
var beg = 0, end = tokens.length - 1;
for(; beg < tokens.length; beg++)
if(!this.whitespace(tokens[beg].object))
break;
for(; end >= 0; end--)
if(!this.whitespace(tokens[end].object))
break;
return tokens.slice(beg, end);
},
strings_disjoint: function(x, y) {
if(x.length != y.length)
return false;
for(var i = 0; i < x.length; i++)
if(x[i] == y[i])
return false;
return true;
},
optimize: function(tokens) {
var single = "";
var sliceat = -1;
for(var i = 0; i < tokens.length; i++) {
if((tokens[i].object.length == 1 &&
"_^{}$".indexOf(tokens[i].object) == -1) || this.whitespace(tokens[i].object))
single = single + tokens[i].object;
else {
sliceat = i;
break;
}
}
if(sliceat == -1)
return [{object:single}];
return [{object:single}].concat(tokens.slice(sliceat));
},
tokenize: function(str) {
var ret = [];
str = str.replace(/\u200B/g, "\\");
while(str != "") {
var s = "";
if("_^{}$".indexOf(str[0]) > -1) {
s = str[0];
}else if(str[0] == '\\') {
s = str.match(/^\\([a-zA-Z]+|\$|\\|\{|\}| |\_|\^)/g);
if(s != null)
s = s[0];
else
s = str[0];
}else {
var s1 = str.match(/^[^_\\\$\^\{\}\s]/g),
s2 = str.match(/^[^_\\\$\^\{\}\S]+/g);
if(s1 == null) {
s = s2[0];
}else if(s2 == null) { // not whitespace
s = s1[0];
}else {
s = s[0];
}
}
ret.push({object:s});
str = str.substring(Math.max(1,s.length));
}
var ret2 = this.optimize(ret);
return ret2;
},
whitespace: function(str) {
return str.match(/^\s+/g) != null;
},
tag: function(tok) {
return (tok.object[0] == "\\" && tok.object.length > 1) || tok.object == "^" || tok.object == "_";
},
extract_block: function(tokens, begin, start_token, end_token) {
start_token = typeof start_token !== 'undefined' ? start_token : "{";
end_token = typeof end_token !== 'undefined' ? end_token : "}";
if(tokens[begin] == undefined)
return [];
if((this.tag(tokens[begin]) || tokens[begin].object == "\\") && tokens[begin].caret != undefined)
return [];
if(tokens[begin].object != start_token)
return [tokens[begin]];
if(tokens[begin].closed != true)
return [];
var bc = 1;
var res = [tokens[begin]];
for(var i = begin+1; i < tokens.length; i++) {
if(tokens[i].object == start_token)
bc++;
else if(tokens[i].object == end_token) {
bc--;
if(bc == 0) {
res.push(tokens[i]);
return res;
}
}
res.push(tokens[i]);
}
return [];
},
finish: function(str) {
return str;
},
reformat_math: function(str) {
var res = tag_table["\\textit"].value(str.replace(/\\ /g, "\u00A0"));
res = res.replace(/ /g, "");
return res.replace(/[><=≌≊≆≈⋍∽≅⋞⋟⪖⪕⩵≡≧⩾≥⟵≫⪊≩⪈≳⪆⋛⪌≷⇔↔≦⩽⪅⋚⪋≲≤⪉≨⪇≴←⟵⇐↔⇔→⟶⇒↦≹∈∋∌∉≸≮≯≠≾≼≼⪹⪵⇒≿⫅⊆⫋⊊⊂≽≽⪺⪶⋩≻⫆⊇⫌⊋⊃⋑⋐]|:./g, function(x) {
if(x.match(/:./g))
return ": " + x[1];
return "\u2009" + x + "\u2009";
}).trim();
},
parse_str: function(str, cursorpos) {
var bracketstack = [], beginstack = [];
var tokens = this.tokenize(str);
var carettrace = 0;
var mathmodebegin = -1;
for(var i = 0; i < tokens.length; i++) {
if(tokens[i].object == "{") {
bracketstack.push(i);
}else if(tokens[i].object == "}" && bracketstack.length > 0) {
tokens[bracketstack[bracketstack.length-1]].closed = true;
tokens[i].closed = true;
bracketstack.pop();
}
if(tokens[i].object == "\\begin") {
beginstack.push(i);
}else if(tokens[i].object == "\\end" && beginstack.length > 0) {
tokens[beginstack[beginstack.length-1]].closed = true;
tokens[i].closed = true;
beginstack.pop();
}
if(tokens[i].object == "$") {
if(mathmodebegin != -1) {
tokens[mathmodebegin].closed = true;
tokens[i].closed = true;
}else {
mathmodebegin = i;
}
}
if(cursorpos > carettrace && cursorpos <= carettrace + tokens[i].object.length)
tokens[i].caret = cursorpos - carettrace;
carettrace = carettrace + tokens[i].object.length;
}
for(var i = 0; i < bracketstack.length; i++)
tokens[bracketstack[i]].closed = false;
for(var i = 0; i < beginstack.length; i++)
tokens[beginstack[i]].closed = false;
var res = this.parse(tokens);
return res;
},
"itemize": function(tokens) {
console.log("itemize");
var tmp_tokens = [];
for(var i = 0; i < tokens.length - 1; i++) {
if(tokens[i].object == "\\item" && this.whitespace(tokens[i + 1].object)) {
tmp_tokens.push(tokens[i]);
i = i + 1;
}else if(tokens[i + 1].object == "\\item" && this.whitespace(tokens[i].object)) {
}else if(tokens[i].object.indexOf("\n") > -1) {
tmp_tokens.push({object:"\n"});
}else {
tmp_tokens.push(tokens[i]);
}
}
console.log(tmp_tokens);
tag_table["\\item"] = {type:"symbol",value:"\n • "};
var res = this.parse(tmp_tokens);
tag_table["\\item"] = undefined;
res.text = res.text.replace(/\n( • )?/g, function(x) { if(x.length == 1) return "\n  "; else return x; }) + "\n\n";
return res;
},
"theorem": function(tokens) {
var res = this.parse(this.trim_tokens(tokens));
res.text = tag_table["\\textbf"].value("Theorem: ") + res.text + "\n";
return res;
},
"proof": function(tokens) {
var res = this.parse(this.trim_tokens(tokens));
res.text = tag_table["\\textbf"].value("Proof: ") + res.text + "\n\u200F□\u200F\n";
return res;
},
"align*": function(tokens) {
var res = this.parse( [{object:"$",closed:true}].concat(this.trim_tokens(tokens)).concat([{object:"$",closed:true}]) );
res.text = "\n " + res.text.replace(/\n/g, "\n ") + "\n\n";
return res;
},
parse_depth:0,
parse: function(tokens) {
this.parse_depth++;
var res = "", mathmode = null;
var cursorpos = -1;
var decorator_stack = [];
for(var i = 0; i < tokens.length; i++) {
if(tokens[i].caret != undefined && tokens[i].closed == undefined) {
if(tokens[i].object != "\\\\"
&& tokens[i].object != "\\_"
&& tokens[i].object != "\\}"
&& tokens[i].object != "\\{"
&& tokens[i].object != "\\$"
&& tokens[i].object != "\\^"
&& tokens[i].object != "\\$") {
cursorpos = res.length + tokens[i].caret;
res = res + tokens[i].object;
continue;
}
}
if(tokens[i].object == "{" || tokens[i].object == "}") {
if(tokens[i].closed != true)
res = res + tokens[i].object;
if(tokens[i].caret != undefined && tokens[i].object == "}") {
cursorpos = cursorpos + res.length + 1;
}
}else if(tokens[i].object == "$" && tokens[i].closed == true) {
if(mathmode == null) {
mathmode = res;
res = "";
}else {
res = mathmode + this.reformat_math(res);
mathmode = null;
}
}else {
if(this.tag(tokens[i])) {
if(tag_table[tokens[i].object] != undefined) {
if(tag_table[tokens[i].object].type == "symbol") {
var val = tag_table[tokens[i].object].value;
res = res + val;
if(tokens[i].caret != undefined && cursorpos == -1)
cursorpos = res.length + val.length - 1;
}else if(tag_table[tokens[i].object].type == "decorator" && i < tokens.length - 1) {
var subblock = this.extract_block(tokens, i+1);
if(subblock.length > 0) {
sret = this.parse(subblock);
var subs = tag_table[tokens[i].object].value(sret.text);
res = res + subs;
if(sret.caret != -1 && cursorpos == -1) {
cursorpos = res.length;
}
i = i + subblock.length;
}else {
res = res + tokens[i].object;
}
}else if(tag_table[tokens[i].object].type == "decorator2" && i < tokens.length - 1) {
var subblock = this.extract_block(tokens, i+1);
var init_i = i;
if(subblock.length > 0) {
i = i + subblock.length;
var subblock2 = this.extract_block(tokens, i+1);
if(subblock2.length > 0) {
var sret1 = this.parse(subblock);
var sret2 = this.parse(subblock2);
if(cursorpos == -1)
cursorpos = sret1.caret + res.length;
if(cursorpos == -1)
cursorpos = sret2.caret + res.length;
var subs = tag_table[tokens[init_i].object].value(sret1.text, sret2.text);
res = res + subs;
i = i + subblock2.length;
if((sret1.caret != -1 || sret2.caret != -1) && cursorpos == -1) {
cursorpos = res.length + subs.length + 2;
}else if(tokens[i].caret != undefined) {
cursorpos = res.length + subs.length + 1;
}
}else {
res = res + tokens[init_i].object;
i = init_i;
if(tokens[i + 1].object == "{") {
tokens[i + 1].closed = undefined;
console.log(tokens[i + subblock.length]);
tokens[i + subblock.length].closed = undefined;
}
console.log("frac not finished:");
console.log(tokens);
}
}else {
res = res + tokens[i].object;
}
}else
res = res + tokens[i].object;
}else if(tokens[i].object == "\\begin" && i+1 < tokens.length) {
if(tokens[i+1].object == "{") {
var subblock = this.extract_block(tokens, i, "\\begin", "\\end");
var argument = this.extract_block(tokens, i+1);
if(argument.length > 0) {
tokens[i+1].closed = false;
tokens[i+argument.length].closed = false;
if(subblock.length > 0) {
var argument_parsed = this.parse(argument.slice(1,argument.length-1));
if(argument_parsed.text != this.parse(this.extract_block(tokens, i + subblock.length)).text) {
res = res + tokens[i].object;
continue;
}
if(argument_parsed.text in this) {
i = i + subblock.length + argument.length;
var parsed_block = this[argument_parsed.text](subblock.slice(argument.length + 1, subblock.length));
res = res + parsed_block.text;
}else {
res = res + tokens[i].object;
}
}else
res = res + tokens[i].object;
}else {
res = res + tokens[i].object;
}
}else
res = res + tokens[i].object;
}else if(tokens[i].object == "\\end" && i+1 < tokens.length) {
if(tokens[i+1].object == "{") {
var argument = this.extract_block(tokens, i+1);
if(argument.length > 0) {
tokens[i+1].closed = false;
tokens[i+argument.length].closed = false;
res = res + tokens[i].object;
}else {
res = res + tokens[i].object;
}
}else
res = res + tokens[i].object;
}else {
res = res + tokens[i].object;
}
}else {
res = res + tokens[i].object;
}
}
}
this.parse_depth--;
return {text:res, caret:cursorpos};
}
}

864
js/unicodetable.js Normal file
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@ -0,0 +1,864 @@
tag_table = {
"\\{": {type:"symbol",value:"\u200B{"},
"\\$": {type:"symbol",value:"\u200B$"},
"\\\\": {type:"symbol",value:"\u200B\\"},
"\\}": {type:"symbol",value:"\u200B}"},
"\\_": {type:"symbol",value:"\u200B_"},
"\\^": {type:"symbol",value:"\u200B^"},
"\\AA": {type:"symbol",value:"Å"},
"\\aa": {type:"symbol",value:"å"},
"\\AA": {type:"symbol",value:"Å"},
"\\ae": {type:"symbol",value:"æ"},
"\\AE": {type:"symbol",value:"Æ"},
"\\aleph": {type:"symbol",value:"ℵ"},
"\\allequal": {type:"symbol",value:"≌"},
"\\alpha": {type:"symbol",value:"α"},
"\\Alpha": {type:"symbol",value:"Α"},
"\\amalg": {type:"symbol",value:"⨿"},
"\\angle": {type:"symbol",value:"∠"},
"\\Angle": {type:"symbol",value:"⦜"},
"\\approxeq": {type:"symbol",value:"≊"},
"\\approxnotequal": {type:"symbol",value:"≆"},
"\\approx": {type:"symbol",value:"≈"},
"\\aquarius": {type:"symbol",value:"♒"},
"\\arccos": {type:"symbol",value:"arccos"},
"\\arccot": {type:"symbol",value:"arccot"},
"\\arcsin": {type:"symbol",value:"arcsin"},
"\\arctan": {type:"symbol",value:"arctan"},
"\\aries": {type:"symbol",value:"♈"},
"\\arrowwaveright": {type:"symbol",value:"↜"},
"\\ast": {type:"symbol",value:"*"},
"\\ast": {type:"symbol",value:"∗"},
"\\asymp": {type:"symbol",value:"≍"},
"\\backepsilon": {type:"symbol",value:"϶"},
"\\backprime": {type:"symbol",value:"‵"},
"\\backsimeq": {type:"symbol",value:"⋍"},
"\\backsim": {type:"symbol",value:"∽"},
"\\backslash": {type:"symbol",value:"⧵"},
"\\barwedge": {type:"symbol",value:"⌅"},
"\\because": {type:"symbol",value:"∵"},
"\\beta": {type:"symbol",value:"β"},
"\\Beta": {type:"symbol",value:"Β"},
"\\beth": {type:"symbol",value:"ℶ"},
"\\between": {type:"symbol",value:"≬"},
"\\bigcap": {type:"symbol",value:"⋂"},
"\\bigcirc": {type:"symbol",value:"○"},
"\\bigcup": {type:"symbol",value:"⋃"},
"\\bigtriangledown": {type:"symbol",value:"▽"},
"\\bigtriangleup": {type:"symbol",value:"△"},
"\\blacklozenge": {type:"symbol",value:"⧫"},
"\\blacksquare": {type:"symbol",value:"■"},
"\\blacktriangledown": {type:"symbol",value:"▾"},
"\\blacktriangleleft": {type:"symbol",value:"◂"},
"\\blacktriangleright": {type:"symbol",value:"▸"},
"\\blacktriangle": {type:"symbol",value:"▴"},
"\\bot": {type:"symbol",value:"⊥"},
"\\bowtie": {type:"symbol",value:"⋈"},
"\\boxdot": {type:"symbol",value:"⊡"},
"\\boxminus": {type:"symbol",value:"⊟"},
"\\boxplus": {type:"symbol",value:"⊞"},
"\\boxtimes": {type:"symbol",value:"⊠"},
"\\Box": {type:"symbol",value:"□"},
"\\bullet": {type:"symbol",value:"∙"},
"\\bumpeq": {type:"symbol",value:"≏"},
"\\Bumpeq": {type:"symbol",value:"≎"},
"\\cancer": {type:"symbol",value:"♋"},
"\\capricornus": {type:"symbol",value:"♑"},
"\\cap": {type:"symbol",value:"∩"},
"\\Cap": {type:"symbol",value:"⋒"},
"\\cdots": {type:"symbol",value:"⋯"},
"\\cdot": {type:"symbol",value:"·"},
"\\cdot": {type:"symbol",value:"⋅"},
"\\chi": {type:"symbol",value:"χ"},
"\\Chi": {type:"symbol",value:"Χ"},
"\\circeq": {type:"symbol",value:"≗"},
"\\circlearrowleft": {type:"symbol",value:"↺"},
"\\circlearrowright": {type:"symbol",value:"↻"},
"\\circledast": {type:"symbol",value:"⊛"},
"\\circledcirc": {type:"symbol",value:"⊚"},
"\\circleddash": {type:"symbol",value:"⊝"},
"\\circledS": {type:"symbol",value:"Ⓢ"},
"\\circ": {type:"symbol",value:"∘"},
"\\clockoint": {type:"symbol",value:"⨏"},
"\\clubsuit": {type:"symbol",value:"♣"},
"\\clwintegral": {type:"symbol",value:"∱"},
"\\Colon": {type:"symbol",value:"∷"},
"\\complement": {type:"symbol",value:"∁"},
"\\cong": {type:"symbol",value:"≅"},
"\\coprod": {type:"symbol",value:"∐"},
"\\copyright": {type:"symbol",value:"©"},
"\\cosh": {type:"symbol",value:"cosh"},
"\\cos": {type:"symbol",value:"cos"},
"\\coth": {type:"symbol",value:"coth"},
"\\cot": {type:"symbol",value:"cot"},
"\\csc": {type:"symbol",value:"csc"},
"\\c": {type:"symbol",value:"̧"},
"\\cup": {type:"symbol",value:"∪"},
"\\Cup": {type:"symbol",value:"⋓"},
"\\curlyeqprec": {type:"symbol",value:"⋞"},
"\\curlyeqsucc": {type:"symbol",value:"⋟"},
"\\curlyvee": {type:"symbol",value:"⋎"},
"\\curlywedge": {type:"symbol",value:"⋏"},
"\\curvearrowleft": {type:"symbol",value:"↶"},
"\\curvearrowright": {type:"symbol",value:"↷"},
"\\dagger": {type:"symbol",value:"†"},
"\\daleth": {type:"symbol",value:"ℸ"},
"\\dashv": {type:"symbol",value:"⊣"},
"\\dblarrowupdown": {type:"symbol",value:"⇅"},
"\\ddagger": {type:"symbol",value:"‡"},
"\\ddddot": {type:"symbol",value:"⃜"},
"\\dddot": {type:"symbol",value:"⃛"},
"\\delta": {type:"symbol",value:"δ"},
"\\Delta": {type:"symbol",value:"Δ"},
"\\dh": {type:"symbol",value:"ð"},
"\\DH": {type:"symbol",value:"Ð"},
"\\diagup": {type:"symbol",value:"╱"},
"\\diamondsuit": {type:"symbol",value:"♢"},
"\\diamond": {type:"symbol",value:"⋄"},
"\\Diamond": {type:"symbol",value:"◇"},
"\\digamma": {type:"symbol",value:"ϝ"},
"\\Digamma": {type:"symbol",value:"Ϝ"},
"\\divideontimes": {type:"symbol",value:"⋇"},
"\\div": {type:"symbol",value:"÷"},
"\\dj": {type:"symbol",value:"đ"},
"\\DJ": {type:"symbol",value:"Đ"},
"\\doteqdot": {type:"symbol",value:"≑"},
"\\doteq": {type:"symbol",value:"≐"},
"\\dotplus": {type:"symbol",value:"∔"},
"\\dots": {type:"symbol",value:"…"},
"\\DownArrowBar": {type:"symbol",value:"⤓"},
"\\downarrow": {type:"symbol",value:"↓"},
"\\Downarrow": {type:"symbol",value:"⇓"},
"\\DownArrowUpArrow": {type:"symbol",value:"⇵"},
"\\downdownarrows": {type:"symbol",value:"⇊"},
"\\downharpoonleft": {type:"symbol",value:"⇃"},
"\\downharpoonright": {type:"symbol",value:"⇂"},
"\\DownLeftRightVector": {type:"symbol",value:"⥐"},
"\\DownLeftTeeVector": {type:"symbol",value:"⥞"},
"\\DownLeftVectorBar": {type:"symbol",value:"⥖"},
"\\DownRightTeeVector": {type:"symbol",value:"⥟"},
"\\DownRightVectorBar": {type:"symbol",value:"⥗"},
"\\downslopeellipsis": {type:"symbol",value:"⋱"},
"\\eighthnote": {type:"symbol",value:"♪"},
"\\ell": {type:"symbol",value:"ℓ"},
"\\Elolarr": {type:"symbol",value:"⥀"},
"\\Elorarr": {type:"symbol",value:"⥁"},
"\\ElOr": {type:"symbol",value:"⩖"},
"\\Elroang": {type:"symbol",value:"⦆"},
"\\Elxsqcup": {type:"symbol",value:"⨆"},
"\\Elxuplus": {type:"symbol",value:"⨄"},
"\\ElzAnd": {type:"symbol",value:"⩓"},
"\\Elzbar": {type:"symbol",value:"̶"},
"\\Elzbtdl": {type:"symbol",value:"ɬ"},
"\\ElzCint": {type:"symbol",value:"⨍"},
"\\Elzcirfb": {type:"symbol",value:"◒"},
"\\Elzcirfl": {type:"symbol",value:"◐"},
"\\Elzcirfr": {type:"symbol",value:"◑"},
"\\Elzclomeg": {type:"symbol",value:"ɷ"},
"\\Elzddfnc": {type:"symbol",value:"⦙"},
"\\Elzdefas": {type:"symbol",value:"⧋"},
"\\Elzdlcorn": {type:"symbol",value:"⎣"},
"\\Elzdshfnc": {type:"symbol",value:"┆"},
"\\Elzdyogh": {type:"symbol",value:"ʤ"},
"\\Elzesh": {type:"symbol",value:"ʃ"},
"\\Elzfhr": {type:"symbol",value:"ɾ"},
"\\Elzglst": {type:"symbol",value:"ʔ"},
"\\Elzhlmrk": {type:"symbol",value:"ˑ"},
"\\ElzInf": {type:"symbol",value:"⨇"},
"\\Elzinglst": {type:"symbol",value:"ʖ"},
"\\Elzinvv": {type:"symbol",value:"ʌ"},
"\\Elzinvw": {type:"symbol",value:"ʍ"},
"\\ElzLap": {type:"symbol",value:"⧊"},
"\\Elzlmrk": {type:"symbol",value:"ː"},
"\\Elzlow": {type:"symbol",value:"˕"},
"\\Elzlpargt": {type:"symbol",value:"⦠"},
"\\Elzltlmr": {type:"symbol",value:"ɱ"},
"\\Elzltln": {type:"symbol",value:"ɲ"},
"\\Elzminhat": {type:"symbol",value:"⩟"},
"\\Elzopeno": {type:"symbol",value:"ɔ"},
"\\ElzOr": {type:"symbol",value:"⩔"},
"\\Elzpalh": {type:"symbol",value:"̡"},
"\\Elzpbgam": {type:"symbol",value:"ɤ"},
"\\Elzpgamma": {type:"symbol",value:"ɣ"},
"\\Elzpscrv": {type:"symbol",value:"ʋ"},
"\\Elzpupsil": {type:"symbol",value:"ʊ"},
"\\Elzrais": {type:"symbol",value:"˔"},
"\\Elzrarrx": {type:"symbol",value:"⥇"},
"\\Elzreapos": {type:"symbol",value:"‛"},
"\\Elzreglst": {type:"symbol",value:"ʕ"},
"\\Elzrh": {type:"symbol",value:"̢"},
"\\ElzrLarr": {type:"symbol",value:"⥄"},
"\\ElzRlarr": {type:"symbol",value:"⥂"},
"\\Elzrl": {type:"symbol",value:"ɼ"},
"\\Elzrtld": {type:"symbol",value:"ɖ"},
"\\Elzrtll": {type:"symbol",value:"ɭ"},
"\\Elzrtln": {type:"symbol",value:"ɳ"},
"\\Elzrtlr": {type:"symbol",value:"ɽ"},
"\\Elzrtls": {type:"symbol",value:"ʂ"},
"\\Elzrtlt": {type:"symbol",value:"ʈ"},
"\\Elzrtlz": {type:"symbol",value:"ʐ"},
"\\Elzrttrnr": {type:"symbol",value:"ɻ"},
"\\Elzrvbull": {type:"symbol",value:"◘"},
"\\Elzsbbrg": {type:"symbol",value:"̪"},
"\\Elzsblhr": {type:"symbol",value:"˓"},
"\\Elzsbrhr": {type:"symbol",value:"˒"},
"\\Elzschwa": {type:"symbol",value:"ə"},
"\\Elzsqfl": {type:"symbol",value:"◧"},
"\\Elzsqfnw": {type:"symbol",value:"┙"},
"\\Elzsqfr": {type:"symbol",value:"◨"},
"\\Elzsqfse": {type:"symbol",value:"◪"},
"\\Elzsqspne": {type:"symbol",value:"⋥"},
"\\ElzSup": {type:"symbol",value:"⨈"},
"\\Elztdcol": {type:"symbol",value:"⫶"},
"\\Elztesh": {type:"symbol",value:"ʧ"},
"\\Elztfnc": {type:"symbol",value:"⦀"},
"\\ElzThr": {type:"symbol",value:"⨅"},
"\\ElzTimes": {type:"symbol",value:"⨯"},
"\\Elztrna": {type:"symbol",value:"ɐ"},
"\\Elztrnh": {type:"symbol",value:"ɥ"},
"\\Elztrnmlr": {type:"symbol",value:"ɰ"},
"\\Elztrnm": {type:"symbol",value:"ɯ"},
"\\Elztrnrl": {type:"symbol",value:"ɺ"},
"\\Elztrnr": {type:"symbol",value:"ɹ"},
"\\Elztrnsa": {type:"symbol",value:"ɒ"},
"\\Elztrnt": {type:"symbol",value:"ʇ"},
"\\Elztrny": {type:"symbol",value:"ʎ"},
"\\Elzverti": {type:"symbol",value:"ˌ"},
"\\Elzverts": {type:"symbol",value:"ˈ"},
"\\Elzvrecto": {type:"symbol",value:"▯"},
"\\Elzxh": {type:"symbol",value:"ħ"},
"\\Elzxl": {type:"symbol",value:"̵"},
"\\Elzxrat": {type:"symbol",value:"℞"},
"\\Elzyogh": {type:"symbol",value:"ʒ"},
"\\emptyset": {type:"symbol",value:"∅"},
"\\epsilon": {type:"symbol",value:"∊"},
"\\epsilon": {type:"symbol",value:"ε"},
"\\Epsilon": {type:"symbol",value:"Ε"},
"\\eqcirc": {type:"symbol",value:"≖"},
"\\eqslantgtr": {type:"symbol",value:"⪖"},
"\\eqslantless": {type:"symbol",value:"⪕"},
"\\Equal": {type:"symbol",value:"⩵"},
"\\equiv": {type:"symbol",value:"≡"},
"\\estimates": {type:"symbol",value:"≙"},
"\\eta": {type:"symbol",value:"η"},
"\\Eta": {type:"symbol",value:"Η"},
"\\eth": {type:"symbol",value:"ƪ"},
"\\eth": {type:"symbol",value:"ð"},
"\\exists": {type:"symbol",value:"∃"},
"\\fallingdotseq": {type:"symbol",value:"≒"},
"\\flat": {type:"symbol",value:"♭"},
"\\forall": {type:"symbol",value:"∀"},
"\\forcesextra": {type:"symbol",value:"⊨"},
"\\frown": {type:"symbol",value:"⌢"},
"\\gamma": {type:"symbol",value:"γ"},
"\\Gamma": {type:"symbol",value:"Γ"},
"\\gemini": {type:"symbol",value:"♊"},
"\\geqq": {type:"symbol",value:"≧"},
"\\geqslant": {type:"symbol",value:"⩾"},
"\\geq": {type:"symbol",value:"≥"},
"\\gets": {type:"symbol",value:"⟵"},
"\\ge": {type:"symbol",value:"≥"},
"\\gg": {type:"symbol",value:"≫"},
"\\gimel": {type:"symbol",value:"ℷ"},
"\\gnapprox": {type:"symbol",value:"⪊"},
"\\gneqq": {type:"symbol",value:"≩"},
"\\gneq": {type:"symbol",value:"⪈"},
"\\gnsim": {type:"symbol",value:"⋧"},
"\\greaterequivlnt": {type:"symbol",value:"≳"},
"\\gtrapprox": {type:"symbol",value:"⪆"},
"\\gtrdot": {type:"symbol",value:"⋗"},
"\\gtreqless": {type:"symbol",value:"⋛"},
"\\gtreqqless": {type:"symbol",value:"⪌"},
"\\gtrless": {type:"symbol",value:"≷"},
"\\guillemotleft": {type:"symbol",value:"«"},
"\\guillemotright": {type:"symbol",value:"»"},
"\\guilsinglleft": {type:"symbol",value:"‹"},
"\\guilsinglright": {type:"symbol",value:"›"},
"\\hbar": {type:"symbol",value:"ℏ"},
"\\heartsuit": {type:"symbol",value:"♡"},
"\\hermitconjmatrix": {type:"symbol",value:"⊹"},
"\\homothetic": {type:"symbol",value:"∻"},
"\\hookleftarrow": {type:"symbol",value:"↩"},
"\\hookrightarrow": {type:"symbol",value:"↪"},
"\\hslash": {type:"symbol",value:"ℏ"},
"\\H": {type:"symbol",value:"̋"},
"\\idotsint": {type:"symbol",value:"∫⋯∫"},
"\\iff": {type:"symbol",value:"⟺"},
"\\iiint": {type:"symbol",value:"∭"},
"\\iint": {type:"symbol",value:"∬"},
"\\image": {type:"symbol",value:"⊷"},
"\\imath": {type:"symbol",value:"ı"},
"\\implies": {type:"symbol",value:"⇒"},
"\\Im": {type:"symbol",value:"ℑ"},
"\\infty": {type:"symbol",value:"∞"},
"\\intercal": {type:"symbol",value:"⊺"},
"\\int": {type:"symbol",value:"∫"},
"\\in": {type:"symbol",value:"∈"},
"\\varin": {type:"symbol",value:"𝛜"},
"\\iota": {type:"symbol",value:"ι"},
"\\Iota": {type:"symbol",value:"Ι"},
"\\i": {type:"symbol",value:"ı"},
"\\jmath": {type:"symbol",value:"ȷ"},
"\\Join": {type:"symbol",value:"⋈"},
"\\jupiter": {type:"symbol",value:"♃"},
"\\kappa": {type:"symbol",value:"κ"},
"\\Kappa": {type:"symbol",value:"Κ"},
"\\Koppa": {type:"symbol",value:"Ϟ"},
"\\k": {type:"symbol",value:"̨"},
"\\lambda": {type:"symbol",value:"λ"},
"\\Lambda": {type:"symbol",value:"Λ"},
"\\land": {type:"symbol",value:"∧"},
"\\langle": {type:"symbol",value:"〈"},
"\\lazysinv": {type:"symbol",value:"∾"},
"\\lbrace": {type:"symbol",value:"{"},
"\\lceil": {type:"symbol",value:"⌈"},
"\\ldots": {type:"symbol",value:"…"},
"\\leadsto": {type:"symbol",value:"↝"},
"\\leftarrowtail": {type:"symbol",value:"↢"},
"\\leftarrow": {type:"symbol",value:"←"},
"\\Leftarrow": {type:"symbol",value:"⇐"},
"\\LeftDownTeeVector": {type:"symbol",value:"⥡"},
"\\LeftDownVectorBar": {type:"symbol",value:"⥙"},
"\\leftharpoondown": {type:"symbol",value:"↽"},
"\\leftharpoonup": {type:"symbol",value:"↼"},
"\\leftleftarrows": {type:"symbol",value:"⇇"},
"\\leftrightarrows": {type:"symbol",value:"⇆"},
"\\leftrightarrow": {type:"symbol",value:"↔"},
"\\Leftrightarrow": {type:"symbol",value:"⇔"},
"\\leftrightharpoons": {type:"symbol",value:"⇋"},
"\\leftrightsquigarrow": {type:"symbol",value:"↭"},
"\\LeftRightVector": {type:"symbol",value:"⥎"},
"\\LeftTeeVector": {type:"symbol",value:"⥚"},
"\\leftthreetimes": {type:"symbol",value:"⋋"},
"\\LeftTriangleBar": {type:"symbol",value:"⧏"},
"\\LeftUpDownVector": {type:"symbol",value:"⥑"},
"\\LeftUpTeeVector": {type:"symbol",value:"⥠"},
"\\LeftUpVectorBar": {type:"symbol",value:"⥘"},
"\\LeftVectorBar": {type:"symbol",value:"⥒"},
"\\leo": {type:"symbol",value:"♌"},
"\\leqq": {type:"symbol",value:"≦"},
"\\leqslant": {type:"symbol",value:"⩽"},
"\\leq": {type:"symbol",value:"≤"},
"\\lessapprox": {type:"symbol",value:"⪅"},
"\\lessdot": {type:"symbol",value:"⋖"},
"\\lesseqgtr": {type:"symbol",value:"⋚"},
"\\lesseqqgtr": {type:"symbol",value:"⪋"},
"\\lessequivlnt": {type:"symbol",value:"≲"},
"\\lessgtr": {type:"symbol",value:"≶"},
"\\le": {type:"symbol",value:"≤"},
"\\lfloor": {type:"symbol",value:"⌊"},
"\\lhd": {type:"symbol",value:"⊲"},
"\\libra": {type:"symbol",value:"♎"},
"\\llcorner": {type:"symbol",value:"⌞"},
"\\Lleftarrow": {type:"symbol",value:"⇚"},
"\\ll": {type:"symbol",value:"≪"},
"\\lmoustache": {type:"symbol",value:"⎰"},
"\\lnapprox": {type:"symbol",value:"⪉"},
"\\lneqq": {type:"symbol",value:"≨"},
"\\lneq": {type:"symbol",value:"⪇"},
"\\lnot": {type:"symbol",value:"¬"},
"\\lnsim": {type:"symbol",value:"≴"},
"\\longleftarrow": {type:"symbol",value:"←"},
"\\longleftarrow": {type:"symbol",value:"⟵"},
"\\Longleftarrow": {type:"symbol",value:"⇐"},
"\\longleftrightarrow": {type:"symbol",value:"↔"},
"\\Longleftrightarrow": {type:"symbol",value:"⇔"},
"\\longmapsto": {type:"symbol",value:"⇖"},
"\\longrightarrow": {type:"symbol",value:"→"},
"\\longrightarrow": {type:"symbol",value:"⟶"},
"\\Longrightarrow": {type:"symbol",value:"⇒"},
"\\looparrowleft": {type:"symbol",value:"↫"},
"\\looparrowright": {type:"symbol",value:"↬"},
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"\\Lsh": {type:"symbol",value:"↰"},
"\\ltimes": {type:"symbol",value:"⋉"},
"\\l": {type:"symbol",value:"ł"},
"\\L": {type:"symbol",value:"Ł"},
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"\\mkern4mu": {type:"symbol",value:" "},
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"\\mu": {type:"symbol",value:"μ"},
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"\\neq": {type:"symbol",value:"≠"},
"\\NestedGreaterGreater": {type:"symbol",value:"⪢"},
"\\NestedLessLess": {type:"symbol",value:"⪡"},
"\\nexists": {type:"symbol",value:"∄"},
"\\ngeq": {type:"symbol",value:"≠"},
"\\ngtr": {type:"symbol",value:"≯"},
"\\ng": {type:"symbol",value:"ŋ"},
"\\NG": {type:"symbol",value:"Ŋ"},
"\\ni": {type:"symbol",value:"∋"},
"\\nleftarrow": {type:"symbol",value:"↚"},
"\\nLeftarrow": {type:"symbol",value:"⇍"},
"\\nleftrightarrow": {type:"symbol",value:"↮"},
"\\nLeftrightarrow": {type:"symbol",value:"⇎"},
"\\nleq": {type:"symbol",value:"≰"},
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"\\nmid": {type:"symbol",value:"∤"},
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"\\nsubseteq": {type:"symbol",value:"⊊"},
"\\nsupseteq": {type:"symbol",value:"⊋"},
"\\ntrianglelefteq": {type:"symbol",value:"⋬"},
"\\ntriangleleft": {type:"symbol",value:"⋪"},
"\\ntrianglerighteq": {type:"symbol",value:"⋭"},
"\\ntriangleright": {type:"symbol",value:"⋫"},
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"\\nu": {type:"symbol",value:"ν"},
"\\nvdash": {type:"symbol",value:"⊬"},
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"\\nVdash": {type:"symbol",value:"⊮"},
"\\nVDash": {type:"symbol",value:"⊯"},
"\\nwarrow": {type:"symbol",value:"↖"},
"\\odot": {type:"symbol",value:"⊙"},
"\\oe": {type:"symbol",value:"œ"},
"\\OE": {type:"symbol",value:"Œ"},
"\\oiiint": {type:"symbol",value:"∰"},
"\\oiint": {type:"symbol",value:"∯"},
"\\oint": {type:"symbol",value:"∮"},
"\\Omega": {type:"symbol",value:"Ω"},
"\\omega": {type:"symbol",value:"ω"},
"\\Omega": {type:"symbol",value:"Ω"},
"\\ominus": {type:"symbol",value:"⊖"},
"\\openbracketleft": {type:"symbol",value:"〚"},
"\\openbracketright": {type:"symbol",value:"〛"},
"\\oplus": {type:"symbol",value:"⊕"},
"\\original": {type:"symbol",value:"⊶"},
"\\oslash": {type:"symbol",value:"⊘"},
"\\otimes": {type:"symbol",value:"⊗"},
"\\o": {type:"symbol",value:"ø"},
"\\O": {type:"symbol",value:"Ø"},
"\\parallel": {type:"symbol",value:"∥"},
"\\partial": {type:"symbol",value:"∂"},
"\\partial": {type:"symbol",value:"𝛛"},
"\\perp": {type:"symbol",value:"⊥"},
"\\perspcorrespond": {type:"symbol",value:"⌆"},
"\\phi": {type:"symbol",value:"φ"},
"\\Phi": {type:"symbol",value:"Φ"},
"\\phi": {type:"symbol",value:"ϕ"},
"\\pisces": {type:"symbol",value:"♓"},
"\\pitchfork": {type:"symbol",value:"⋔"},
"\\pi": {type:"symbol",value:"π"},
"\\pi": {type:"symbol",value:"π"},
"\\Pi": {type:"symbol",value:"Π"},
"\\pluto": {type:"symbol",value:"♇"},
"\\pm": {type:"symbol",value:"±"},
"\\precapprox": {type:"symbol",value:"≾"},
"\\preccurlyeq": {type:"symbol",value:"≼"},
"\\precedesnotsimilar": {type:"symbol",value:"⋨"},
"\\preceq": {type:"symbol",value:"≼"},
"\\precnapprox": {type:"symbol",value:"⪹"},
"\\precneqq": {type:"symbol",value:"⪵"},
"\\prec": {type:"symbol",value:""},
"\\prime": {type:"symbol",value:"′"},
"\\prod": {type:"symbol",value:"∏"},
"\\propto": {type:"symbol",value:"∝"},
"\\psi": {type:"symbol",value:"ψ"},
"\\Psi": {type:"symbol",value:"Ψ"},
"\\P": {type:"symbol",value:"¶"},
"\\quarternote": {type:"symbol",value:"♩"},
"\\rangle": {type:"symbol",value:"〉"},
"\\rbrace": {type:"symbol",value:"}"},
"\\rceil": {type:"symbol",value:"⌉"},
"\\recorder": {type:"symbol",value:"⌕"},
"\\Re": {type:"symbol",value:"ℜ"},
"\\ReverseUpEquilibrium": {type:"symbol",value:"⥯"},
"\\rfloor": {type:"symbol",value:"⌋"},
"\\rhd": {type:"symbol",value:"⊳"},
"\\rho": {type:"symbol",value:"ρ"},
"\\Rho": {type:"symbol",value:"Ρ"},
"\\rightanglearc": {type:"symbol",value:"⊾"},
"\\rightangle": {type:"symbol",value:"∟"},
"\\rightarrowtail": {type:"symbol",value:"↣"},
"\\rightarrow": {type:"symbol",value:"→"},
"\\Rightarrow": {type:"symbol",value:"⇒"},
"\\RightDownTeeVector": {type:"symbol",value:"⥝"},
"\\RightDownVectorBar": {type:"symbol",value:"⥕"},
"\\rightharpoondown": {type:"symbol",value:"⇁"},
"\\rightharpoonup": {type:"symbol",value:"⇀"},
"\\rightleftarrows": {type:"symbol",value:"⇄"},
"\\rightleftharpoons": {type:"symbol",value:"⇌"},
"\\rightmoon": {type:"symbol",value:"☾"},
"\\rightrightarrows": {type:"symbol",value:"⇉"},
"\\rightsquigarrow": {type:"symbol",value:"⇝"},
"\\RightTeeVector": {type:"symbol",value:"⥛"},
"\\rightthreetimes": {type:"symbol",value:"⋌"},
"\\RightTriangleBar": {type:"symbol",value:"⧐"},
"\\RightUpDownVector": {type:"symbol",value:"⥏"},
"\\RightUpTeeVector": {type:"symbol",value:"⥜"},
"\\RightUpVectorBar": {type:"symbol",value:"⥔"},
"\\RightVectorBar": {type:"symbol",value:"⥓"},
"\\risingdotseq": {type:"symbol",value:"≓"},
"\\rmoustache": {type:"symbol",value:"⎱"},
"\\RoundImplies": {type:"symbol",value:"⥰"},
"\\Rrightarrow": {type:"symbol",value:"⇛"},
"\\Rsh": {type:"symbol",value:"↱"},
"\\rtimes": {type:"symbol",value:"⋊"},
"\\r": {type:"symbol",value:"̊"},
"\\RuleDelayed": {type:"symbol",value:"⧴"},
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"\\Sampi": {type:"symbol",value:"Ϡ"},
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"\\scorpio": {type:"symbol",value:"♏"},
"\\searrow": {type:"symbol",value:"↘"},
"\\sec": {type:"symbol",value:"sec"},
"\\setminus": {type:"symbol",value:"∖"},
"\\sharp": {type:"symbol",value:"♯"},
"\\sigma": {type:"symbol",value:"σ"},
"\\Sigma": {type:"symbol",value:"Σ"},
"\\simeq": {type:"symbol",value:"≃"},
"\\sim": {type:"symbol",value:"∼"},
"\\sinh": {type:"symbol",value:"sinh"},
"\\sin": {type:"symbol",value:"sin"},
"\\smile": {type:"symbol",value:"⌣"},
"\\space": {type:"symbol",value:" "},
"\\spadesuit": {type:"symbol",value:"♠"},
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"\\sqcap": {type:"symbol",value:"⊓"},
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"\\sqsubseteq": {type:"symbol",value:"⊑"},
"\\sqsubset": {type:"symbol",value:"⊏"},
"\\sqsupseteq": {type:"symbol",value:"⊒"},
"\\sqsupset": {type:"symbol",value:"⊐"},
"\\square": {type:"symbol",value:"□"},
"\\ss": {type:"symbol",value:"ß"},
"\\starequal": {type:"symbol",value:"≛"},
"\\star": {type:"symbol",value:"⋆"},
"\\Stigma": {type:"symbol",value:"Ϛ"},
"\\S": {type:"symbol",value:"§"},
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"\\subseteq": {type:"symbol",value:"⊆"},
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"\\subset": {type:"symbol",value:"⊂"},
"\\Subset": {type:"symbol",value:"⋐"},
"\\succapprox": {type:"symbol",value:"≿"},
"\\succcurlyeq": {type:"symbol",value:"≽"},
"\\succeq": {type:"symbol",value:"≽"},
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"\\succneqq": {type:"symbol",value:"⪶"},
"\\succnsim": {type:"symbol",value:"⋩"},
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"\\sum": {type:"symbol",value:"∑"},
"\\supseteqq": {type:"symbol",value:"⫆"},
"\\supseteq": {type:"symbol",value:"⊇"},
"\\supsetneqq": {type:"symbol",value:"⫌"},
"\\supsetneq": {type:"symbol",value:"⊋"},
"\\supset": {type:"symbol",value:"⊃"},
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"\\surd": {type:"symbol",value:"√"},
"\\surfintegral": {type:"symbol",value:"∯"},
"\\swarrow": {type:"symbol",value:"↙"},
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"\\tan": {type:"symbol",value:"tan"},
"\\taurus": {type:"symbol",value:"♉"},
"\\tau": {type:"symbol",value:"τ"},
"\\Tau": {type:"symbol",value:"Τ"},
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"\\textasciicaron": {type:"symbol",value:"ˇ"},
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"\\textasciigrave": {type:"symbol",value:"`"},
"\\textasciimacron": {type:"symbol",value:"¯"},
"\\textasciitilde": {type:"symbol",value:"~"},
"\\textbackslash": {type:"symbol",value:"\\"},
"\\textbrokenbar": {type:"symbol",value:"¦"},
"\\textbullet": {type:"symbol",value:"•"},
"\\textcent": {type:"symbol",value:"¢"},
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"\\textcurrency": {type:"symbol",value:"¤"},
"\\textdaggerdbl": {type:"symbol",value:"‡"},
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"\\textdollar": {type:"symbol",value:"$"},
"\\textdoublepipe": {type:"symbol",value:"ǂ"},
"\\textemdash": {type:"symbol",value:"—"},
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"\\textexclamdown": {type:"symbol",value:"¡"},
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"\\textonehalf": {type:"symbol",value:"½"},
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"\\textordfeminine": {type:"symbol",value:"ª"},
"\\textordmasculine": {type:"symbol",value:"º"},
"\\textparagraph": {type:"symbol",value:"¶"},
"\\textperiodcentered": {type:"symbol",value:"˙"},
"\\textpertenthousand": {type:"symbol",value:"‱"},
"\\textperthousand": {type:"symbol",value:"‰"},
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"\\textsection": {type:"symbol",value:"§"},
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"\\textTheta": {type:"symbol",value:"ϴ"},
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"\\texttrademark": {type:"symbol",value:"™"},
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"\\textvartheta": {type:"symbol",value:"ϑ"},
"\\textvisiblespace": {type:"symbol",value:"␣"},
"\\textyen": {type:"symbol",value:"¥"},
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"\\theta": {type:"symbol",value:"θ"},
"\\Theta": {type:"symbol",value:"Θ"},
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"\\TH": {type:"symbol",value:"Þ"},
"\\tildetrpl": {type:"symbol",value:"≋"},
"\\times": {type:"symbol",value:"×"},
"\\top": {type:"symbol",value:"⊤"},
"\\triangledown": {type:"symbol",value:"▿"},
"\\trianglelefteq": {type:"symbol",value:"⊴"},
"\\triangleleft": {type:"symbol",value:"◁"},
"\\triangleq": {type:"symbol",value:"≜"},
"\\trianglerighteq": {type:"symbol",value:"⊵"},
"\\triangleright": {type:"symbol",value:"▷"},
"\\triangle": {type:"symbol",value:"△"},
"\\truestate": {type:"symbol",value:"⊧"},
"\\twoheadleftarrow": {type:"symbol",value:"↞"},
"\\twoheadrightarrow": {type:"symbol",value:"↠"},
"\\ulcorner": {type:"symbol",value:"⌜"},
"\\unlhd": {type:"symbol",value:"⊴"},
"\\unrhd": {type:"symbol",value:"⊵"},
"\\UpArrowBar": {type:"symbol",value:"⤒"},
"\\uparrow": {type:"symbol",value:"↑"},
"\\Uparrow": {type:"symbol",value:"⇑"},
"\\updownarrow": {type:"symbol",value:"↕"},
"\\Updownarrow": {type:"symbol",value:"⇕"},
"\\UpEquilibrium": {type:"symbol",value:"⥮"},
"\\upharpoonleft": {type:"symbol",value:"↿"},
"\\upharpoonright": {type:"symbol",value:"↾"},
"\\uplus": {type:"symbol",value:"⊎"},
"\\upsilon": {type:"symbol",value:"υ"},
"\\Upsilon": {type:"symbol",value:"Υ"},
"\\Upsilon": {type:"symbol",value:"ϒ"},
"\\upslopeellipsis": {type:"symbol",value:"⋰"},
"\\upuparrows": {type:"symbol",value:"⇈"},
"\\uranus": {type:"symbol",value:"♅"},
"\\urcorner": {type:"symbol",value:"⌝"},
"\\u": {type:"symbol",value:"̆"},
"\\varepsilon": {type:"symbol",value:"ɛ"},
"\\varkappa": {type:"symbol",value:"ϰ"},
"\\varnothing": {type:"symbol",value:"∅"},
"\\varphi": {type:"symbol",value:"φ"},
"\\varpi": {type:"symbol",value:"ϖ"},
"\\varrho": {type:"symbol",value:"ϱ"},
"\\varsigma": {type:"symbol",value:"ς"},
"\\vartheta": {type:"symbol",value:"ϑ"},
"\\vartriangleleft": {type:"symbol",value:"⊲"},
"\\vartriangleright": {type:"symbol",value:"⊳"},
"\\vartriangle": {type:"symbol",value:"▵"},
"\\vdash": {type:"symbol",value:"⊢"},
"\\Vdash": {type:"symbol",value:"⊩"},
"\\VDash": {type:"symbol",value:"⊫"},
"\\vdots": {type:"symbol",value:"⋮"},
"\\veebar": {type:"symbol",value:"⊻"},
"\\vee": {type:"symbol",value:"∨"},
"\\venus": {type:"symbol",value:"♀"},
"\\vert": {type:"symbol",value:"|"},
"\\Vert": {type:"symbol",value:"‖"},
"\\verymuchgreater": {type:"symbol",value:"⋙"},
"\\verymuchless": {type:"symbol",value:"⋘"},
"\\virgo": {type:"symbol",value:"♍"},
"\\volintegral": {type:"symbol",value:"∰"},
"\\v": {type:"symbol",value:"̌"},
"\\Vvdash": {type:"symbol",value:"⊪"},
"\\wedge": {type:"symbol",value:"∧"},
"\\wp": {type:"symbol",value:"℘"},
"\\wr": {type:"symbol",value:"≀"},
"\\xi": {type:"symbol",value:"ξ"},
"\\Xi": {type:"symbol",value:"Ξ"},
"\\zeta": {type:"symbol",value:"ζ"},
"\\Zeta": {type:"symbol",value:"Ζ"},
"\\sqrt": {type: "decorator", value: function(x) {return "√(" + x +")"}},
"\\bar": {type: "decorator", value: function(x) { return x.replace(/(.{1})/g,"$1\u0305"); }},
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"\\dot": {type: "decorator", value: function(x) { return x.replace(/(.{1})/g,"$1\u0307"); }},
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var table = {"=":"≠", "<":"≮", ">":"≯", "≤":"≰", "≥":"≱", "∃":"∄",
"≈":"≉", "≅":"≇", "≡":"≢", "∈":"∉", "∋":"∌", "⊃":"⊅",
"≺":"⊀", "≃":"≄", "∼":"≁", "⊑":"⋢", "⊒":"⋣", "⊆":"⊈",
"⊂":"⊄", "≻":"⊁", "⊇":"⊉"};
return texparser.replace_chars(x, table);
}},
"\\mathfrak": {type: "decorator", value: function(x) {
var table = {"A": "𝔄", "N": "𝔑", "a": "𝔞", "n": "𝔫",
"B": "𝔅", "O": "𝔒", "b": "𝔟", "o": "𝔬",
"C": "𝕮", "P": "𝔓", "c": "𝔠", "p": "𝔭",
"D": "𝔇", "Q": "𝔔", "d": "𝔡", "q": "𝔮",
"E": "𝔈", "R": "𝕽", "e": "𝔢", "r": "𝔯",
"F": "𝔉", "S": "𝔖", "f": "𝔣", "s": "𝔰",
"G": "𝔊", "T": "𝔗", "g": "𝔤", "t": "𝔱",
"H": "𝕳", "U": "𝔘", "h": "𝔥", "u": "𝔲",
"I": "𝕴", "V": "𝔙", "I": "𝔦", "v": "𝔳",
"J": "𝔍", "W": "𝔚", "j": "𝔧", "w": "𝔴",
"K": "𝔎", "X": "𝔛", "k": "𝔨", "x": "𝔵",
"L": "𝔏", "Y": "𝔜", "l": "𝔩", "y": "𝔶",
"M": "𝕸", "Z": "𝖅", "m": "𝔪", "z": "𝔷"};
return texparser.replace_chars(x, table);
}},
"\\frac": {type: "decorator2", value: function(x,y) {
var table = {"1/4": "¼", "1/2": "½", "3/4": "¾", "1/3": "⅓",
"2/3": "⅔", "1/5": "⅕", "2/5": "⅖", "3/5": "⅗",
"4/5": "⅘", "1/6": "⅙", "5/6": "⅚", "1/8": "⅛",
"3/8": "⅜", "5/8": "⅝", "7/8": "⅞", "1/7": "⅐",
"1/9": "⅑","1/10": "⅒","a/c": "℀", "a/s": "℁",
"c/u": "℆"};
if(x+"/"+y in table)
return table[x+"/"+y];
var ssx = tag_table["^"].value(x),
ssy = tag_table["_"].value(y);
if(texparser.strings_disjoint(ssx, x) && texparser.strings_disjoint(ssy, y))
return "(" + ssx + "⁄" + ssy + ")";
console.log(x + " == " + x.match(/[_0-9a-zA-Z⁰¹²³⁴⁵⁶⁷⁸⁹⁺⁻⁼⁽⁾ᵃᵇᶜᵈᵉᶠᵍʰⁱʲᵏˡᵐⁿᵒᵖʳˢᵗᵘᵛʷˣʸᶻᴬᴮᴰᴱᴳᴴᴵᴶᴷᴸᴹᴺᴼᴾᴿᵀᵁⱽᵂᵅᵝᵞᵟᵋᶿᶥᶲᵠᵡ₀₁₂₃₄₅₆₇₈₉₊₋₌₍₎ₐₑₕᵢⱼₖₗₘₙₒₚᵣₛₜᵤᵥₓᵦᵧᵨᵩᵪᴀʙcᴅᴇꜰɢʜıᴊᴋʟᴍɴoᴘʀꜱᴛᴜvwxʏz]+/g));
console.log(y + " == " + y.match(/[_0-9a-zA-Z⁰¹²³⁴⁵⁶⁷⁸⁹⁺⁻⁼⁽⁾ᵃᵇᶜᵈᵉᶠᵍʰⁱʲᵏˡᵐⁿᵒᵖʳˢᵗᵘᵛʷˣʸᶻᴬᴮᴰᴱᴳᴴᴵᴶᴷᴸᴹᴺᴼᴾᴿᵀᵁⱽᵂᵅᵝᵞᵟᵋᶿᶥᶲᵠᵡ₀₁₂₃₄₅₆₇₈₉₊₋₌₍₎ₐₑₕᵢⱼₖₗₘₙₒₚᵣₛₜᵤᵥₓᵦᵧᵨᵩᵪᴀʙcᴅᴇꜰɢʜıᴊᴋʟᴍɴoᴘʀꜱᴛᴜvwxʏz]+/g));
if(x.match(/[_0-9a-zA-Z⁰¹²³⁴⁵⁶⁷⁸⁹⁺⁻⁼⁽⁾ᵃᵇᶜᵈᵉᶠᵍʰⁱʲᵏˡᵐⁿᵒᵖʳˢᵗᵘᵛʷˣʸᶻᴬᴮᴰᴱᴳᴴᴵᴶᴷᴸᴹᴺᴼᴾᴿᵀᵁⱽᵂᵅᵝᵞᵟᵋᶿᶥᶲᵠᵡ₀₁₂₃₄₅₆₇₈₉₊₋₌₍₎ₐₑₕᵢⱼₖₗₘₙₒₚᵣₛₜᵤᵥₓᵦᵧᵨᵩᵪᴀʙcᴅᴇꜰɢʜıᴊᴋʟᴍɴoᴘʀꜱᴛᴜvwxʏz]+/g) != x
&& x.length != 1)
x = "(" + x + ")";
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"H": "ℍ", "U": "𝕌", "h": "𝕙", "u": "𝕦",
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"E": "𝘌", "R": "𝘙", "e": "𝘦", "r": "𝘳",
"F": "𝘍", "S": "𝘚", "f": "𝘧", "s": "𝘴",
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"H": "𝘏", "U": "𝘜", "h": "𝘩", "u": "𝘶",
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"K": "𝘒", "X": "𝘟", "k": "𝘬", "x": "𝘹",
"L": "𝘓", "Y": "𝘠", "l": "𝘭", "y": "𝘺",
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};
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"j":"ʲ", "k":"ᵏ", "l":"ˡ", "m":"ᵐ", "n":"ⁿ", "o":"ᵒ",
"p":"ᵖ", "r":"ʳ", "s":"ˢ", "t":"ᵗ", "u":"ᵘ", "v":"ᵛ",
"w":"ʷ", "x":"ˣ", "y":"ʸ", "z":"ᶻ", "A":"ᴬ", "B":"ᴮ",
"D":"ᴰ", "E":"ᴱ", "G":"ᴳ", "H":"ᴴ", "I":"ᴵ", "J":"ᴶ",
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"R":"ᴿ", "T":"ᵀ", "U":"ᵁ", "V":"ⱽ", "W":"ᵂ", "α":"ᵅ",
"β":"ᵝ", "γ":"ᵞ", "δ":"ᵟ", "ε":"ᵋ", "θ":"ᶿ", "ι":"ᶥ",
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return texparser.replace_chars(x, table);
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"_": {type: "decorator",
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"=":"₌", "(":"₍", ")":"₎", "a":"ₐ", "e":"ₑ", "h":"ₕ",
"i":"ᵢ", "j":"ⱼ", "k":"ₖ", "l":"ₗ", "m":"ₘ", "n":"ₙ",
"o":"ₒ", "p":"ₚ", "r":"ᵣ", "s":"ₛ", "t":"ₜ", "u":"ᵤ",
"v":"ᵥ", "x":"ₓ", "β":"ᵦ", "γ":"ᵧ", "ρ":"ᵨ", "φ":"ᵩ",
"A":"ᴀ", "B":"ʙ", "C":"c", "D":"ᴅ", "E":"ᴇ", "F":"ꜰ",
"G":"ɢ", "H":"ʜ", "I":"ı", "J":"ᴊ ", "K":"ᴋ", "L":"ʟ",
"M":"ᴍ", "N":"ɴ", "O":"o", "P":"ᴘ", "R":"ʀ", "S":"ꜱ",
"T":"ᴛ", "U":"ᴜ", "V":"v", "W":"w", "X":"x", "Y":"ʏ",
"Z":"z", "χ":"ᵪ"};
console.log("subdecorator: " + x);
return texparser.replace_chars(x, table);
}}
};
tag_table["\\bf"] = {type: "decorator", value: tag_table["\\textbf"].value};
tag_table["\\it"] = {type: "decorator", value: tag_table["\\textit"].value};

4
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@ -91,7 +91,7 @@
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<meta name="twitter:site" content="@LCPQ_UMR5626" /> <meta name="twitter:site" content="@LCPQ_UMR5626" />
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<meta name="generator" content="Hugo 0.89.0" /> <meta name="generator" content="Hugo 0.89.2" />
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<a href="https://gohugo.io">Hugo v0.89.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a> <a href="https://gohugo.io">Hugo v0.89.2</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
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4
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@ -91,7 +91,7 @@
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<meta name="twitter:creator" content="@LCPQ_UMR5626" /> <meta name="twitter:creator" content="@LCPQ_UMR5626" />
<meta name="generator" content="Hugo 0.89.0" /> <meta name="generator" content="Hugo 0.89.2" />
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@ -741,7 +741,7 @@ are made with literature data.</p>
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<a href="https://gohugo.io">Hugo v0.89.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a> <a href="https://gohugo.io">Hugo v0.89.2</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
</p> </p>
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4
tags/index.html
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@ -41,7 +41,7 @@
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<meta name="generator" content="Hugo 0.89.0" /> <meta name="generator" content="Hugo 0.89.2" />
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<a href="https://gohugo.io">Hugo v0.89.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a> <a href="https://gohugo.io">Hugo v0.89.2</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
</p> </p>
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4
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@ -91,7 +91,7 @@
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