From edc2bb6e39d3afc19d54d9e1adea8f55f823e344 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Fri, 20 Nov 2020 23:30:29 +0100
Subject: [PATCH] adding tab for radicals

---
 Data/FCI-all.xlsx          |   Bin 301123 -> 301184 bytes
 Data/QUESTDB.nb            | 17178 ++++++++++++++++++-----------------
 Manuscript/QUESTDB.bib     |    85 +-
 Manuscript/QUEST_WIREs.tex |  1362 +--
 4 files changed, 9530 insertions(+), 9095 deletions(-)

diff --git a/Data/FCI-all.xlsx b/Data/FCI-all.xlsx
index 6ec0ad452b47994a67deaaa50fa6a543e27a4254..2912b62de48ad08a25171fc04019c4d3133c6ff0 100644
GIT binary patch
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diff --git a/Data/QUESTDB.nb b/Data/QUESTDB.nb
index 55b3c6d..85509e4 100644
--- a/Data/QUESTDB.nb
+++ b/Data/QUESTDB.nb
@@ -10,10 +10,10 @@
 NotebookFileLineBreakTest
 NotebookFileLineBreakTest
 NotebookDataPosition[       158,          7]
-NotebookDataLength[   3176298,      68705]
-NotebookOptionsPosition[   3127815,      67983]
-NotebookOutlinePosition[   3128279,      68002]
-CellTagsIndexPosition[   3128236,      67999]
+NotebookDataLength[   3175514,      68919]
+NotebookOptionsPosition[   3127031,      68197]
+NotebookOutlinePosition[   3127495,      68216]
+CellTagsIndexPosition[   3127452,      68213]
 WindowFrame->Normal*)
 
 (* Beginning of Notebook Content *)
@@ -7173,7 +7173,7 @@ In[14]:=",ExpressionUUID->"73065180-eaff-4a2e-97a7-1f66ae620853"]
 }, Open  ]]
 }, Closed]]
 }, Open  ]]
-}, Open  ]],
+}, Closed]],
 
 Cell[CellGroupData[{
 
@@ -9028,7 +9028,7 @@ In[16]:=",ExpressionUUID->"c04bcfcf-82d1-4d03-a466-6347befb3aa7"]
 }, Open  ]]
 }, Open  ]]
 }, Closed]]
-}, Closed]],
+}, Open  ]],
 
 Cell[CellGroupData[{
 
@@ -9992,7 +9992,7 @@ a36A4G+XmRVf5Z4E51t9Xv+obzmC38wnkqd/F8E/o1nx87xQMpwPAJVDVBk=
 In[17]:=",ExpressionUUID->"8f0b8f47-565d-48fb-840f-0683934acf23"]
 }, Open  ]]
 }, Open  ]]
-}, Open  ]],
+}, Closed]],
 
 Cell[CellGroupData[{
 
@@ -10933,7 +10933,7 @@ In[18]:=",ExpressionUUID->"1f57fe1e-f81c-4875-a0b8-18934db193b7"]
 }, Open  ]]
 }, Open  ]]
 }, Open  ]]
-}, Open  ]]
+}, Closed]]
 }, Closed]],
 
 Cell[CellGroupData[{
@@ -15643,7 +15643,7 @@ NT9A8LfLzIqvck+C860+r3/UtxzBb+YTydO/i+Cf0az4eV4oGc4HALI6QQE=
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+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"N\"\>", "\<\"\
+\\\\\\\\\"\>"},
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-     "6.3799999999999998934`3.", "\<\"&\"\>", "\<\"CCSDT/AVDZ + [CC3/AVTZ - \
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-    {"66", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{2g} \
+\"&\"\>", 
+     "83", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"6.38\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"N\"\>", "\<\"\
+\\\\\\\\\"\>"},
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-    {"67", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_{1g} \
+\"&\"\>", 
+     "86", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"7.22\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
+\\\\\\\\\"\>"},
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-     "2.5800000000000000711`3.", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + \
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-    {"68", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_u (n \\\\ra \
+\"&\"\>", 
+     "96", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"2.58\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\
+\>", "\<\"\\\\\\\\\"\>"},
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-     "2.7200000000000001954`3.", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + \
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-    {"69", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_{1u} \
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+"\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\
+\>", "\<\"\\\\\\\\\"\>"},
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-    {"70", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_{3g} \
+"\<\"V\"\>", "\<\"&\"\>", 
+     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"3.12\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\
+\>", "\<\"\\\\\\\\\"\>"},
+    {"74", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_{3g} \
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-     "3.4599999999999999645`3.", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + \
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-    {"71", "\<\"&\"\>", "\<\"Butadiene\"\>", "\<\"&\"\>", "\<\"$^1B_u \
+"\<\"V\"\>", "\<\"&\"\>", 
+     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"3.46\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\
+\>", "\<\"\\\\\\\\\"\>"},
+    {"75", "\<\"&\"\>", "\<\"Butadiene\"\>", "\<\"&\"\>", "\<\"$^1B_u \
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-     "6.2199999999999997513`3.", "\<\"&\"\>", "\<\"CCSDTQ/6-31+G(d) + \
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-"\<\"\\\\\\\\\"\>"},
-    {"72", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_g\
+"\<\"V\"\>", "\<\"&\"\>", 
+     "93", "\<\"&\"\>", "\<\"0.664\"\>", "\<\"&\"\>", "\<\"6.22\"\>", \
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+\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"76", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_g\
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-"\<\"\\\\\\\\\"\>"},
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+"\<\"&\"\>", 
+     "94", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"6.33\"\>", "\<\"&\"\>", \
+"\<\"CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\
+\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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-     "6.5`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", \
+"\<\"V\"\>", "\<\"&\"\>", 
+     "75", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"6.50\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\
+\<\"\\\\\\\\\"\>"},
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+"\<\"&\"\>", 
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+\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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+\[NonBreakingSpace]  (\\\\pi \\\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
+"\<\"&\"\>", 
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+"\<\"&\"\>", "\<\"CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]\"\>", "\<\
+\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"80", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_u\
+\[NonBreakingSpace]  (\\\\pi \\\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
+"\<\"&\"\>", 
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-     "6.7999999999999998224`3.", "\<\"&\"\>", "\<\"CCSDTQ/6-31+G(d) + \
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-"\<\"\\\\\\\\\"\>"},
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-     "7.6799999999999997158`3.", "\<\"&\"\>", "\<\"CCSDTQ/6-31+G(d) + \
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-    {"77", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_u\
+    {"81", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_u\
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-    {"78", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_g\
+"\<\"V\"\>", "\<\"&\"\>", 
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"3.36\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
+\\\\\\\\\"\>"},
+    {"82", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_g\
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-     "5.2000000000000001776`3.", "\<\"&\"\>", "\<\"CCSDT/AVDZ + [CC3/AVTZ - \
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-    {"79", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_g\
+"\<\"V\"\>", "\<\"&\"\>", 
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"5.20\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
+\\\\\\\\\"\>"},
+    {"83", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_g\
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-"\<\"&\"\>", "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "6.2900000000000000355`3.", "\<\"&\"\>", "\<\"CCSDT/AVDZ + [CC3/AVTZ - \
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-    {"80", "\<\"&\"\>", "\<\"Carbon monoxide \"\>", "\<\"&\"\>", \
+"\<\"&\"\>", 
+     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"6.29\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
+\\\\\\\\\"\>"},
+    {"84", "\<\"&\"\>", "\<\"Carbon Dimer\"\>", "\<\"&\"\>", \
+"\<\"$^1\\\\Delta_g (\\\\text{double})$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
+"\<\"&\"\>", 
+     "0", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"2.09\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"85", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1\\\\Sigma^+_g\
+\[NonBreakingSpace]  (\\\\text{double})$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
+"\<\"&\"\>", 
+     "0", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"2.42\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"86", "\<\"&\"\>", "\<\"Carbon monoxide \"\>", "\<\"&\"\>", \
 "\<\"$^1\\\\Pi\[NonBreakingSpace]  (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
-"\<\"V\"\>", "\<\"&\"\>", "93", "\<\"&\"\>", "0.168`", "\<\"&\"\>", 
-     "8.4900000000000002132`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"81", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+"\<\"V\"\>", "\<\"&\"\>", 
+     "93", "\<\"&\"\>", "\<\"0.168\"\>", "\<\"&\"\>", "\<\"8.49\"\>", \
+"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"87", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
@@ -56017,60 +56071,57 @@ CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", \
 "\<\"$^1\\\\Sigma^-\[NonBreakingSpace]  (\\\\pi \\\\ra \\\\pi^*)$\"\>", \
 "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "93", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "9.9199999999999999289`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"82", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "93", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"9.92\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"88", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Delta\[NonBreakingSpace]  \
 (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "91", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "10.0600000000000004974`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\
-\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"83", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "91", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"10.06\"\>", \
+"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"89", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", \
-"\<\"$^1\\\\Sigma^+\[NonBreakingSpace]  ()$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\
-\<\"&\"\>", "91", "\<\"&\"\>", "0.003`", "\<\"&\"\>", 
-     "10.9499999999999992895`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\
-\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"84", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+"\<\"$^1\\\\Sigma^+\[NonBreakingSpace]  n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
+"\<\"&\"\>", 
+     "91", "\<\"&\"\>", "\<\"0.003\"\>", "\<\"&\"\>", "\<\"10.95\"\>", "\<\"&\
+\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"90", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", \
-"\<\"$^1\\\\Sigma^+\[NonBreakingSpace]  ()$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\
-\<\"&\"\>", "92", "\<\"&\"\>", "0.2`", "\<\"&\"\>", 
-     "11.5199999999999995737`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\
-\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"85", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+"\<\"$^1\\\\Sigma^+\[NonBreakingSpace]  n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
+"\<\"&\"\>", 
+     "92", "\<\"&\"\>", "\<\"0.200\"\>", "\<\"&\"\>", "\<\"11.52\"\>", "\<\"&\
+\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"91", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Pi\[NonBreakingSpace]  \
-()$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "92", "\<\"&\"\>", 
-     "0.106`", "\<\"&\"\>", 
-     "11.7200000000000006395`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\
-\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"86", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 
+     "92", "\<\"&\"\>", "\<\"0.106\"\>", "\<\"&\"\>", "\<\"11.72\"\>", "\<\"&\
+\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"92", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3\\\\Pi\[NonBreakingSpace]  (n \
 \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "6.2800000000000002487`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"87", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"6.28\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"93", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
@@ -56078,20 +56129,18 @@ CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", \
 "\<\"$^3\\\\Sigma^+\[NonBreakingSpace]  (\\\\pi \\\\ra \\\\pi^*)$\"\>", \
 "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "8.4499999999999992895`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"88", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"8.45\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"94", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3\\\\Delta (\\\\pi \\\\ra \
 \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "9.2699999999999995737`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"89", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"9.27\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"95", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
@@ -56099,680 +56148,703 @@ CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", \
 "\<\"$^3\\\\Sigma^-\[NonBreakingSpace]  (\\\\pi \\\\ra \\\\pi^*)$\"\>", \
 "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "9.8000000000000007105`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"90", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"9.80\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"96", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3\\\\Sigma^+ \
-\[NonBreakingSpace] ()$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 
-     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "10.4700000000000006395`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\
-\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"91", "\<\"&\"\>", "\<\"Carbonylfluoride\"\>", "\<\"&\"\>", "\<\"$^1A_2 \
-(n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "91", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "7.3099999999999996092`3.", "\<\"&\"\>", "\<\"exFCI/6-31+G(d) + \
-[CCSDT/AVTZ - CCSDT/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+\[NonBreakingSpace] n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"10.47\"\>", \
+"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
 "\<\"\\\\\\\\\"\>"},
-    {"92", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_2 (n \\\\ra \
+    {"97", "\<\"&\"\>", "\<\"Carbon Dimer\"\>", "\<\"&\"\>", \
+"\<\"$^1\\\\Delta_g (\\\\text{double})$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
+"\<\"&\"\>", 
+     "1", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"5.22\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1\\\\Sigma^+_g\
+\[NonBreakingSpace]  (\\\\text{double})$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
+"\<\"&\"\>", 
+     "1", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"5.91\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"99", "\<\"&\"\>", "\<\"Carbonylfluoride\"\>", "\<\"&\"\>", "\<\"$^1A_2 \
+(n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
+     "91", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"7.31\"\>", "\<\"&\"\>", \
+"\<\"exFCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]\"\>", "\<\"&\"\>", \
+"\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"100", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_2 (n \\\\ra \
 \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "7.0599999999999996092`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
-CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"93", "\<\"&\"\>", "\<\"CCl2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\si \
-\\\\ra \\\\pi)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "93", "\<\"&\"\>", "0.002`", "\<\"&\"\>", 
-     "2.5899999999999998579`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
-CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"94", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_2 ()$\"\>", "\<\"&\
-\"\>", "\<\"V\"\>", "\<\"&\"\>", "88", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "4.4000000000000003553`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
-CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"95", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\si \\\\ra \
-\\\\pi)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "1.2199999999999999734`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
-CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"96", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_2 ()$\"\>", "\<\"&\
-\"\>", "\<\"V\"\>", "\<\"&\"\>", "96", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "4.3099999999999996092`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
-CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"97", "\<\"&\"\>", "\<\"CClF\"\>", "\<\"&\"\>", "\<\"$^1A\\\" (\\\\si \\\
-\\ra \\\\pi)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "93", "\<\"&\"\>", 
-     "0.007`", "\<\"&\"\>", 
-     "3.5699999999999998401`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
-CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"98", "\<\"&\"\>", "\<\"CF2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\si \
-\\\\ra \\\\pi)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "94", "\<\"&\"\>", "0.034`", "\<\"&\"\>", 
-     "5.0899999999999998579`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\si \\\\ra \
-\\\\pi)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "2.7700000000000000178`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"100", "\<\"&\"\>", "\<\"Cyanoacetylene\"\>", "\<\"&\"\>", \
+     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"7.06\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\
+\<\"\\\\\\\\\"\>"},
+    {"101", "\<\"&\"\>", "\<\"CCl2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\si \
+\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
+     "93", "\<\"&\"\>", "\<\"0.002\"\>", "\<\"&\"\>", "\<\"2.59\"\>", \
+"\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\
+\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"102", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_2 n.d.$\"\>", "\<\
+\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
+     "88", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"4.40\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\
+\<\"\\\\\\\\\"\>"},
+    {"103", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\si \\\\ra \
+\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"1.22\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\
+\<\"\\\\\\\\\"\>"},
+    {"104", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_2 n.d.$\"\>", "\<\
+\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
+     "96", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"4.31\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\
+\<\"\\\\\\\\\"\>"},
+    {"105", "\<\"&\"\>", "\<\"CClF\"\>", "\<\"&\"\>", "\<\"$^1A\\\" (\\\\si \
+\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
+     "93", "\<\"&\"\>", "\<\"0.007\"\>", "\<\"&\"\>", "\<\"3.57\"\>", \
+"\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\
+\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"106", "\<\"&\"\>", "\<\"CF2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\si \
+\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
+     "94", "\<\"&\"\>", "\<\"0.034\"\>", "\<\"&\"\>", "\<\"5.09\"\>", \
+"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"107", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\si \\\\ra \
+\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
+     "99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"2.77\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"108", "\<\"&\"\>", "\<\"Cyanoacetylene\"\>", "\<\"&\"\>", \
 "\<\"$^1\\\\Sigma^-\[NonBreakingSpace]  (\\\\pi \\\\ra \\\\pi^*)$\"\>", \
 "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "94", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "5.7999999999999998224`3.", "\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ \
-- CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"101", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1\\\\Delta\
+     "94", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"5.80\"\>", "\<\"&\"\>", \
+"\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"109", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1\\\\Delta\
 \[NonBreakingSpace]  (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
-"\<\"V\"\>", "\<\"&\"\>", "94", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "6.0700000000000002842`3.", "\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ \
-- CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"102", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3\\\\Sigma^+  \
+"\<\"V\"\>", "\<\"&\"\>", 
+     "94", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"6.07\"\>", "\<\"&\"\>", \
+"\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"110", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3\\\\Sigma^+  \
 (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "4.4400000000000003908`3.", "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"103", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3\\\\Delta\
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"4.44\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"111", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3\\\\Delta\
 \[NonBreakingSpace]  (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
-"\<\"V\"\>", "\<\"&\"\>", "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "5.2099999999999999645`3.", "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"104", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A''\
+"\<\"V\"\>", "\<\"&\"\>", 
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"5.21\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"112", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A''\
 \[NonBreakingSpace][F] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
-"\<\"V\"\>", "\<\"&\"\>", "93", "\<\"&\"\>", "0.004`", "\<\"&\"\>", 
-     "3.5400000000000000355`3.", "\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ \
-- CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"105", "\<\"&\"\>", "\<\"Cyanoformaldehyde\"\>", "\<\"&\"\>", \
+"\<\"V\"\>", "\<\"&\"\>", 
+     "93", "\<\"&\"\>", "\<\"0.004\"\>", "\<\"&\"\>", "\<\"3.54\"\>", \
+"\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", \
+"\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"113", "\<\"&\"\>", "\<\"Cyanoformaldehyde\"\>", "\<\"&\"\>", \
 "\<\"$^1A''\[NonBreakingSpace]  (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
-"\<\"V\"\>", "\<\"&\"\>", "89", "\<\"&\"\>", "0.001`", "\<\"&\"\>", 
-     "3.8100000000000000533`3.", "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"106", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A''  (\\\\pi \\\\ra \
-\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "91", "\<\"&\"\>", 
-     "0.`", "\<\"&\"\>", 
-     "6.4599999999999999645`3.", "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"107", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A''\
+"\<\"V\"\>", "\<\"&\"\>", 
+     "89", "\<\"&\"\>", "\<\"0.001\"\>", "\<\"&\"\>", "\<\"3.81\"\>", \
+"\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"114", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A''  (\\\\pi \\\\ra \
+\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
+     "91", "\<\"&\"\>", "\<\"0.\"\>", "\<\"&\"\>", "\<\"6.46\"\>", \
+"\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"115", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A''\
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-    {"201", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"8.01\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"209", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
@@ -56780,1679 +56852,1833 @@ CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", \
 "\<\"$^3\\\\Delta_u\[NonBreakingSpace]  (\\\\pi \\\\ra \\\\pi^*)$\"\>", \
 "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "8.8699999999999992184`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"202", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"8.87\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"210", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3\\\\Sigma_u^-\
 \[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", \
-"\<\"&\"\>", "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "9.6600000000000001421`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"203", "\<\"&\"\>", "\<\"Ethylene \"\>", "\<\"&\"\>", "\<\"$^1B_{3u} \
-\[NonBreakingSpace]  (p3s\[NonBreakingSpace])$\"\>", "\<\"&\"\>", \
-"\<\"R\"\>", "\<\"&\"\>", "95", "\<\"&\"\>", "0.078`", "\<\"&\"\>", 
-     "7.3899999999999996803`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"204", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+"\<\"&\"\>", 
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"9.66\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"211", "\<\"&\"\>", "\<\"Ethylene \"\>", "\<\"&\"\>", "\<\"$^1B_{3u} \
+\[NonBreakingSpace]  p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
+"\<\"&\"\>", 
+     "95", "\<\"&\"\>", "\<\"0.078\"\>", "\<\"&\"\>", "\<\"7.39\"\>", \
+"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"212", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_{1u} \[NonBreakingSpace]  (\
 \\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "95", "\<\"&\"\>", "0.346`", "\<\"&\"\>", 
-     "7.9299999999999997158`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"205", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "95", "\<\"&\"\>", "\<\"0.346\"\>", "\<\"&\"\>", "\<\"7.93\"\>", \
+"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"213", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_{1g} \[NonBreakingSpace]  (\
 \\\\pi \\\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 
-     "95", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "8.0800000000000000711`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"206", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "95", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"8.08\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"214", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_g \
+(\\\\text{double})$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
+     "20", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"12.92\"\>", \
+"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"215", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_{1u} \[NonBreakingSpace]  (\
 \\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "4.5400000000000000355`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"207", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"4.54\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"216", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_{3u} \[NonBreakingSpace]  \
-(p3s\[NonBreakingSpace])$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 
-     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "7.2300000000000004263`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
-CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"208", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"7.23\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\
+\<\"\\\\\\\\\"\>"},
+    {"217", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_{1g} \[NonBreakingSpace]  (\
 \\\\pi \\\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 
-     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "7.9800000000000004263`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
-CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"209", "\<\"&\"\>", "\<\"Formaldehyde \"\>", "\<\"&\"\>", "\<\"$^1A_2\
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"7.98\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\
+\<\"\\\\\\\\\"\>"},
+    {"218", "\<\"&\"\>", "\<\"Formaldehyde \"\>", "\<\"&\"\>", "\<\"$^1A_2\
 \[NonBreakingSpace]  (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\
-\"&\"\>", "91", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "3.9799999999999999822`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"210", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+\"&\"\>", 
+     "91", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"3.98\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"219", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_2\[NonBreakingSpace]  (n \\\
-\\ra 3s)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "91", "\<\"&\"\>", 
-     "0.021`", "\<\"&\"\>", 
-     "7.2300000000000004263`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"211", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+\\ra 3s)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 
+     "91", "\<\"&\"\>", "\<\"0.021\"\>", "\<\"&\"\>", "\<\"7.23\"\>", \
+"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"220", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_2\[NonBreakingSpace]  (n \\\
-\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "92", "\<\"&\"\>", 
-     "0.037`", "\<\"&\"\>", 
-     "8.1300000000000007816`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"212", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 
+     "92", "\<\"&\"\>", "\<\"0.037\"\>", "\<\"&\"\>", "\<\"8.13\"\>", \
+"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"221", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1A_1\[NonBreakingSpace]  (n \\\
-\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "91", "\<\"&\"\>", 
-     "0.052`", "\<\"&\"\>", 
-     "8.2300000000000004263`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"213", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+\\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 
+     "91", "\<\"&\"\>", "\<\"0.052\"\>", "\<\"&\"\>", "\<\"8.23\"\>", \
+"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"222", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1A_2\[NonBreakingSpace]  (n \\\
 \\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 
-     "91", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "8.6699999999999999289`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"214", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "91", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"8.67\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"223", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
-\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_1\[NonBreakingSpace]  ()$\"\
-\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "90", "\<\"&\"\>", 
-     "0.001`", "\<\"&\"\>", 
-     "9.2200000000000006395`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"215", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_1\[NonBreakingSpace]  n.d.$\
+\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
+     "90", "\<\"&\"\>", "\<\"0.001\"\>", "\<\"&\"\>", "\<\"9.22\"\>", \
+"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"224", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1A_1\[NonBreakingSpace]  \
 (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "90", "\<\"&\"\>", "0.135`", "\<\"&\"\>", 
-     "9.4299999999999997158`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"216", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "90", "\<\"&\"\>", "\<\"0.135\"\>", "\<\"&\"\>", "\<\"9.43\"\>", \
+"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
+"\<\"\\\\\\\\\"\>"},
+    {"225", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_1\
+\[NonBreakingSpace]  (\\\\text{double})$\"\>", "\<\"&\"\>", "\<\"V\"\>", \
+"\<\"&\"\>", 
+     "5", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"10.35\"\>", "\<\"&\"\
+\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"226", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3A_2\[NonBreakingSpace]  (n \\\
 \\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "3.5800000000000000711`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"217", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"3.58\"\>", "\<\"&\"\>",
+      "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"227", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3A_1\[NonBreakingSpace]  \
 (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", 
-     "99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "6.0599999999999996092`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"218", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"6.06\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"228", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_2\[NonBreakingSpace]  (n \\\
 \\ra 3s)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 
-     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "7.0599999999999996092`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"219", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"7.06\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"229", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_2\[NonBreakingSpace]  (n \\\
 \\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 
-     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "7.9400000000000003908`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"220", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
+     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"7.94\"\>", "\<\"&\"\>", \
+"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"230", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3A_1\[NonBreakingSpace]  (n \\\
 \\ra 3p)$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 
-     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", 
-     "8.0999999999999996447`3.", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", \
-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"221", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
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+\[NonBreakingSpace]  (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\
+\"&\"\>", 
+     "80", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"6.12\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
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+    {"441", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{1g} \
+\[NonBreakingSpace]  (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\
+\"&\"\>", 
+     "85", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"6.91\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
+\\\\\\\\\"\>"},
+    {"442", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_{3u} \
+\[NonBreakingSpace]  (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\
+\"&\"\>", 
+     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"1.85\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
+\\\\\\\\\"\>"},
+    {"443", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_u \
+\[NonBreakingSpace]  (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\
+\"&\"\>", 
+     "96", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"3.45\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
+\\\\\\\\\"\>"},
+    {"444", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_{1g} \
+\[NonBreakingSpace]  (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\
+\"&\"\>", 
+     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"4.20\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
+\\\\\\\\\"\>"},
+    {"445", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{1u} \
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+"\<\"V\"\>", "\<\"&\"\>", 
+     "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"4.49\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"N\"\>", "\<\"\
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+    {"446", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_{2u} \
+\[NonBreakingSpace]  (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
+"\<\"V\"\>", "\<\"&\"\>", 
+     "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"4.52\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
+\\\\\\\\\"\>"},
+    {"447", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_{2g} \
+\[NonBreakingSpace]  (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\
+\"&\"\>", 
+     "96", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"5.04\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
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+    {"448", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_u \
+\[NonBreakingSpace]  (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\
+\"&\"\>", 
+     "96", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"5.11\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
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+    {"449", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_{3g} \
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+"\<\"&\"\>", 
+     "5", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"5.51\"\>", "\<\"&\"\>", \
+"\<\"NEVPT2/AVTZ\"\>", "\<\"&\"\>", "\<\"N\"\>", "\<\"\\\\\\\\\"\>"},
+    {"450", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_{1u} \
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+"\<\"V\"\>", "\<\"&\"\>", 
+     "96", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"5.42\"\>", "\<\"&\"\>", \
+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
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+    {"451", "\<\"&\"\>", "\<\"Thioacetone\"\>", "\<\"&\"\>", "\<\"$^1A_2\
+\[NonBreakingSpace]  (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\
+\"&\"\>", 
+     "88", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"2.53\"\>", "\<\"&\"\>", \
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+\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"452", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_2\
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-"\<\"\\\\\\\\\"\>"},
-    {"441", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_1 \
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+     "91", "\<\"&\"\>", "\<\"0.052\"\>", "\<\"&\"\>", "\<\"5.56\"\>", \
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+\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"453", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_1 \
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-     "5.8799999999999998934`3.", "\<\"&\"\>", "\<\"CCSDTQ/6-31+G(d) + \
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-"\<\"\\\\\\\\\"\>"},
-    {"442", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_2 \
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+     "90", "\<\"&\"\>", "\<\"0.242\"\>", "\<\"&\"\>", "\<\"5.88\"\>", \
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+\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"454", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_2 \
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-     "6.5099999999999997868`3.", "\<\"&\"\>", "\<\"CCSDTQ/6-31+G(d) + \
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-    {"447", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A'' \
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+    {"456", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_2\
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+"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
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+"\<\"\\\\\\\\\"\>"},
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 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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+"\<\"\\\\\\\\\"\>"},
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 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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-    {"451", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
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+"\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
+    {"463", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
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 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"452", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
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+    {"464", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
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 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"453", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
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+    {"465", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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-     "5.7199999999999997513`3.", "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - \
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-    {"454", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
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+\<\"\\\\\\\\\"\>"},
+    {"466", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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 \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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-"\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
-    {"455", "\<\"&\"\>", "\<\"Thiophene\"\>", "\<\"&\"\>", "\<\"$^1A_1\
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+    {"467", "\<\"&\"\>", "\<\"Thiophene\"\>", "\<\"&\"\>", "\<\"$^1A_1\
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-    {"456", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_2\
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+     "87", "\<\"&\"\>", "\<\"0.070\"\>", "\<\"&\"\>", "\<\"5.64\"\>", \
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+"\<\"\\\\\\\\\"\>"},
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 Cell[CellGroupData[{
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diff --git a/Manuscript/QUESTDB.bib b/Manuscript/QUESTDB.bib
index 18af962..18f0b83 100644
--- a/Manuscript/QUESTDB.bib
+++ b/Manuscript/QUESTDB.bib
@@ -1,13 +1,94 @@
 %% This BibTeX bibliography file was created using BibDesk.
 %% http://bibdesk.sourceforge.net/
 
-%% Created for Pierre-Francois Loos at 2020-11-19 11:36:40 +0100 
+
+%% Created for Denis Jacquemin at 2020-11-20 15:32:53 +0100 
 
 
 %% Saved with string encoding Unicode (UTF-8) 
 
 
 
+@article{Kannar_2017,
+	author = {K{\'a}nn{\'a}r, D{\'a}niel and Tajti, Attila and Szalay, P{\'e}ter G.},
+	date-added = {2020-11-20 15:16:30 +0100},
+	date-modified = {2020-11-20 15:16:44 +0100},
+	doi = {10.1021/acs.jctc.6b00875},
+	eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00875},
+	journal = {J. Chem. Theory Comput.},
+	number = {1},
+	pages = {202--209},
+	title = {Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets},
+	url = {http://dx.doi.org/10.1021/acs.jctc.6b00875},
+	volume = {13},
+	year = {2017},
+	Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00875}}
+
+@article{Watson_2013,
+	author = {Watson, Thomas J. and Lotrich, Victor F. and Szalay, Peter G. and Perera, Ajith and Bartlett, Rodney J.},
+	date-added = {2020-11-20 15:15:46 +0100},
+	date-modified = {2020-11-20 15:15:57 +0100},
+	doi = {10.1021/jp308634q},
+	eprint = {http://dx.doi.org/10.1021/jp308634q},
+	journal = {J. Phys. Chem. A},
+	number = {12},
+	pages = {2569-2579},
+	title = {Benchmarking for Perturbative Triple-Excitations in EE-EOM-CC Methods},
+	url = {http://dx.doi.org/10.1021/jp308634q},
+	volume = {117},
+	year = {2013},
+	Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp308634q}}
+
+@article{Jacquemin_2018,
+	author = {Jacquemin, Denis},
+	date-added = {2020-11-20 14:22:46 +0100},
+	date-modified = {2020-11-20 14:22:59 +0100},
+	journal = {J. Chem. Theory Comput.},
+	pages = {1534--1543},
+	title = {What is the Key for Accurate Absorption and Emission Calculations ? Energy or Geometry ?},
+	volume = {14},
+	year = {2018}}
+
+@article{Oruganti_2016,
+	author = {Baswanth Oruganti and Changfeng Fang and Bo Durbeej},
+	date-added = {2020-11-20 11:09:10 +0100},
+	date-modified = {2020-11-20 11:15:29 +0100},
+	doi = {10.1080/00268976.2016.1235736},
+	eprint = {http://dx.doi.org/10.1080/00268976.2016.1235736},
+	journal = {Mol. Phys.},
+	number = {23},
+	pages = {3448-3463},
+	title = {Assessment of a Composite CC2/DFT Procedure for Calculating 0--0 Excitation Energies of Organic Molecules},
+	url = {http://dx.doi.org/10.1080/00268976.2016.1235736},
+	volume = {114},
+	year = {2016},
+	Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2016.1235736}}
+
+@article{Jacquemin_2012,
+	author = {Jacquemin , Denis and Planchat, Aur{\'e}lien and Adamo, Carlo and Mennucci, Benedetta},
+	date-added = {2020-11-20 11:05:51 +0100},
+	date-modified = {2020-11-20 11:05:57 +0100},
+	journal = {J. Chem. Theory Comput.},
+	pages = {2359--2372},
+	title = {A TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes},
+	volume = {8},
+	year = {2012}}
+
+@article{Crespo_2018,
+	author = {Crespo-Otero, Rachel and Barbatti, Mario},
+	date-added = {2020-11-20 10:59:15 +0100},
+	date-modified = {2020-11-20 10:59:30 +0100},
+	doi = {10.1021/acs.chemrev.7b00577},
+	eprint = {https://doi.org/10.1021/acs.chemrev.7b00577},
+	journal = {Chem. Rev.},
+	number = {15},
+	pages = {7026--7068},
+	title = {Recent Advances and Perspectives on Nonadiabatic Mixed Quantum--Classical Dynamics},
+	url = {https://doi.org/10.1021/acs.chemrev.7b00577},
+	volume = {118},
+	year = {2018},
+	Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.7b00577}}
+
 @article{Svensson_1996a,
 	author = {Svensson, Mats and Humbel, St{\'e}phane and Froese, Robert D. J. and Matsubara, Toshiaki and Sieber, Stefan and Morokuma, Keiji},
 	date-added = {2020-11-19 11:33:34 +0100},
@@ -2538,7 +2619,7 @@
 	title = {Many-Body Effective Energy Theory: Photoemission at Strong Correlation},
 	volume = {15},
 	year = {2019},
-	Bdsk-File-1 = {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},
+	Bdsk-File-1 = {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},
 	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00427}}
 
 @article{Dreuw_2005,
diff --git a/Manuscript/QUEST_WIREs.tex b/Manuscript/QUEST_WIREs.tex
index 35e5680..880c153 100644
--- a/Manuscript/QUEST_WIREs.tex
+++ b/Manuscript/QUEST_WIREs.tex
@@ -17,6 +17,8 @@
 % Add additional packages here if required
 \usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,longtable,mhchem,siunitx,rotating,threeparttable,threeparttablex,ntheorem}
 
+\usepackage{soul}
+
 \usepackage[
 	colorlinks=true,
     citecolor=blue,
@@ -36,7 +38,7 @@
 \newcommand{\fnt}{\footnotetext}
 \newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
 \newcommand{\QP}{\textsc{quantum package}}
-\newcommand{\SupInf}{supporting information}
+\newcommand{\SupInf}{supporting information}%DJ: J'auais mis SI et aurais dŽfinit � la premiŹre occurence
 %Vector
 \renewcommand{\vec}[1]{\bm{#1}}
 
@@ -82,14 +84,17 @@
 \maketitle
 
 \begin{abstract}
-We describe our efforts of the past few years to create a large set of more than 400 highly-accurate vertical excitation energies of various natures ($\pi \to \pis$, $n \to \pis$, double excitation, Rydberg, singlet, doublet, triplet, etc) for small- and medium-sized molecules.
-These values have been obtained using an incremental strategy which consists in combining high-order coupled cluster and selected configuration interaction calculations using increasingly large diffuse basis sets in order to reach high accuracy.
-One of the key aspect of the so-called QUEST database of vertical excitations is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating  theoretical cross comparisons.
-Following a composite protocol, we have been able to produce theoretical best estimate (TBEs) with the aug-cc-pVTZ basis set for each of these transitions, as well as basis set corrected TBEs (i.e., near the complete basis set limit) for some of them.
-The TBEs/aug-cc-pVTZ have been employed to benchmark a large number of (lower-order) wave function methods such as CIS(D), ADC(2), STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, ADC(3), CC3,  NEVPT2, and others.
-In order to gather the huge number of data produced during the QUEST project, we have created a website [\url{https://github.com/mveril/QUESTDB_website}] where one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the size of the basis set, etc.
+We describe our efforts of the past few years to create a large set of more than 500 highly-accurate vertical excitation energies of various natures ($\pi \to \pis$, $n \to \pis$, double excitation, 
+Rydberg, singlet, doublet, triplet, etc) in small- and medium-sized molecules. These values have been obtained using an incremental strategy which consists in combining high-order coupled 
+cluster and selected configuration interaction calculations using increasingly large diffuse basis sets in order to reach high accuracy. One of the key aspect of the so-called QUEST database 
+of vertical excitations is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating  theoretical cross comparisons. Following a 
+composite protocol, we have been able to produce theoretical best estimate (TBEs) with the aug-cc-pVTZ basis set for each of these transitions, as well as basis set corrected TBEs (i.e., near 
+the complete basis set limit) for some of them. The TBEs/aug-cc-pVTZ have been employed to benchmark a large number of (lower-order) wave function methods such as CIS(D), ADC(2), CC2, 
+STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, ADC(3), CC3,  NEVPT2, and others, including spin-scaled variants. In order to gather the huge number of data produced during the QUEST 
+project, we have created a website [\url{https://github.com/mveril/QUESTDB_website}] where one can easily test and compare the accuracy of a given method with respect to various variables 
+such as the molecule size or its family,  the nature of the excited states, the type of basis set, etc.
 %Add website address here
-We hope that the present review will provide a useful summary of our work so far and foster new developments around excited-state methods.
+We hope that the present review will provide a useful summary of our works so far and foster new developments around excited-state methods.
 % Please include a maximum of seven keywords
 \keywords{excited states, benchmark, database, full configuration interaction, coupled cluster theory, excitation energies}
 \end{abstract}
@@ -98,42 +103,64 @@ We hope that the present review will provide a useful summary of our work so far
 \section{Introduction}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
-Nowadays, there exists a very large number of electronic structure computational approaches, more or less expensive depending on their overall accuracy, able to quantitatively predict the absolute and/or relative energies of electronic states in molecular systems \cite{SzaboBook,JensenBook,CramerBook,HelgakerBook}.
-One important aspect of some of these theoretical methods is their ability to access the energies of electronic excited states, i.e., states that have higher total energies than the so-called ground (that is, lowest-energy) state \cite{Roos_1996,Piecuch_2002,Dreuw_2005,Krylov_2006,Sneskov_2012,Gonzales_2012,Laurent_2013,Adamo_2013,Ghosh_2018,Blase_2020,Loos_2020a}.
-The faithful description of excited states is particularly challenging from a theoretical point of view and is key to a deeper understanding of photochemical and photophysical processes like absorption, fluorescence, phosphorescence or even chemoluminescence \cite{Bernardi_1996,Olivucci_2010,Robb_2007,Navizet_2011}.
+Nowadays, there exists a very large number of electronic structure computational approaches, more or less expensive depending on their overall accuracy, able to quantitatively predict the 
+absolute and/or relative energies of electronic states in molecular systems \cite{SzaboBook,JensenBook,CramerBook,HelgakerBook}. One important aspect of some of these theoretical 
+methods is their ability to access the energies of electronic excited states, i.e., states that have higher total energies than the so-called ground (that is, lowest-energy) state
+\cite{Roos_1996,Piecuch_2002,Dreuw_2005,Krylov_2006,Sneskov_2012,Gonzales_2012,Laurent_2013,Adamo_2013,Ghosh_2018,Blase_2020,Loos_2020a}.
+The faithful description of excited states is particularly challenging from a theoretical point of view but is key to a deeper understanding of photochemical and photophysical processes 
+like absorption, fluorescence, phosphorescence or even chemoluminescence \cite{Bernardi_1996,Olivucci_2010,Robb_2007,Navizet_2011,Crespo_2018}.
 For a given level of theory, ground-state methods are usually more accurate than their excited-state analogs.
-The reasons behind this are (at least) threefold: i) one might lack a proper variational principle for excited-state energies and one may have to rely on response theory \cite{Monkhorst_1977,Helgaker_1989,Koch_1990,Koch_1990b,Christiansen_1995b,Christiansen_1998b,Hattig_2003,Kallay_2004,Hattig_2005c} formalisms which inherently introduce a ground-state ``bias'', iii) accurately modeling the electronic structure of excited states usually requires larger one-electron basis sets (including diffuse functions most of the times) than their ground-state counterpart, and iii) excited states can be governed by different amounts of dynamic/static correlations, present very different physical natures ($\pi \to \pis$, $n \to \pis$, charge transfer, double excitation, valence, Rydberg, singlet, doublet, triplet, etc), yet be very close in energy from one  another. 
-Hence, designing excited-state methods able to tackle simultaneously and on an equal footing all these types of excited states at an affordable cost remain an open challenge in theoretical computational chemistry as evidenced by the large number of review articles on this particular subject \cite{Roos_1996,Piecuch_2002,Dreuw_2005,Krylov_2006,Sneskov_2012,Gonzales_2012,Laurent_2013,Adamo_2013,Ghosh_2018,Blase_2020,Loos_2020a}.
+The reasons behind this are (at least) threefold: i) one might lack a proper variational principle for excited-state energies and one may have to rely on response theory
+ \cite{Monkhorst_1977,Helgaker_1989,Koch_1990,Koch_1990b,Christiansen_1995b,Christiansen_1998b,Hattig_2003,Kallay_2004,Hattig_2005c} formalisms which inherently introduce a 
+ ground-state ``bias'', iii) accurately modeling the electronic structure of excited states usually requires larger one-electron basis sets (including diffuse functions most of the times) than their 
+ ground-state counterpart, and iii) excited states can be governed by different amounts of dynamic/static correlations, present very different physical natures ($\pi \to \pis$, $n \to \pis$, charge 
+ transfer, double excitation, valence, Rydberg, singlet, doublet, triplet, etc), yet be very close in energy from one  another. Hence, designing excited-state methods able to tackle simultaneously 
+ and on an equal footing all these types of excited states at an affordable cost remain an open challenge in theoretical computational chemistry as evidenced by the large number of review 
+ articles on this particular subject \cite{Roos_1996,Piecuch_2002,Dreuw_2005,Krylov_2006,Sneskov_2012,Gonzales_2012,Laurent_2013,Adamo_2013,Dreuw_2015,Ghosh_2018,Blase_2020,Loos_2020a}.
+ 
 
-When designing a new theoretical model, the first feature that one might want to test is its overall accuracy, i.e., its ability to reproduce reference (or benchmark) values for a given system with well-defined setup (same geometry, basis set, etc). 
-These values can be absolute and/or relative energies, geometrical parameters, physical or chemical spectroscopic properties extracted from experiments, high-level theoretical calculations, or any combination of these. 
-To this end, the electronic structure community has designed along the years benchmark sets, i.e., sets of molecules for which one could (very) accurately compute theoretical estimates and/or access solid experimental data for given properties.
-Regarding ground-states properties, two of the oldest and most employed sets are probably the Gaussian-1 and Gaussian-2 benchmark sets \cite{Pople_1989,Curtiss_1991,Curtiss_1997} developed by the group of Pople in the 1990's. 
-For example, the Gaussian-2 set gathers atomization energies, ionization energies, electron affinities, proton affinities, bond dissociation energies, and reaction barriers.
-This set was subsequently extended and refined \cite{Curtiss_1998,Curtiss_2007}. 
-Another very useful set for the design of methods able to catch dispersion effects \cite{Angyan_2020} is the S22 benchmark set \cite{Jureka_2006} (and its extended S66 version \cite{Rezac_2011}) of Hobza and collaborators which provides benchmark interaction energies for weakly-interacting (non covalent) systems.
-One could also mentioned the $GW$100 set \cite{vanSetten_2015,Krause_2015,Maggio_2016} (and its $GW$5000 extension \cite{Stuke_2020}) of ionization energies which has helped enormously the community to settle on the implementation of $GW$-type methods for molecular systems \cite{vanSetten_2013,Bruneval_2016,Caruso_2016,Govoni_2018}.
-The extrapolated ab initio thermochemistry (HEAT) set designed to achieve high accuracy for enthalpies of formation of atoms and small molecules (without experimental data) is yet another successful example of benchmark set \cite{Tajti_2004,Bomble_2006,Harding_2008}.
-More recently, the benchmark datasets provided by the \textit{Simons Collaboration on the Many-Electron Problem} have been extremely valuable to the community by providing, for example, highly-accurate ground state energies for hydrogen chains \cite{Motta_2017} as well as transition metal atoms and their ions and monoxides \cite{Williams_2020}.
-Let us also mention the set of Zhao and Truhlar for small transition metal complexes employed to compare the accuracy density-functional methods \cite{ParrBook} for $3d$ transition-metal chemistry \cite{Zhao_2006}, and finally the popular GMTKN24 \cite{Goerigk_2010}, GMTKN30 \cite{Goerigk_2011a,Goerigk_2011b} and GMTKN55 \cite{Goerigk_2017} databases for general main group thermochemistry, kinetics, and non-covalent interactions developed by Goerigk, Grimme and coworkers.
+When designing a new theoretical model, the first feature that one might want to test is its overall accuracy, i.e., its ability to reproduce reference (or benchmark) values for a given system with well-defined 
+setup (same geometry, basis set, etc). These values can be absolute and/or relative energies, geometrical parameters, physical or chemical spectroscopic properties extracted from experiments, 
+high-level theoretical calculations, or any combination of these. To this end, the electronic structure community has designed along the years benchmark sets, i.e., sets of molecules for which one 
+could (very) accurately compute theoretical estimates and/or access solid experimental data for given properties. Regarding ground-states properties, two of the oldest and most employed sets are 
+probably the Gaussian-1 and Gaussian-2 benchmark sets \cite{Pople_1989,Curtiss_1991,Curtiss_1997} developed by the group of Pople in the 1990's. For example, the Gaussian-2 set gathers atomization 
+energies, ionization energies, electron affinities, proton affinities, bond dissociation energies, and reaction barriers. This set was subsequently extended and refined \cite{Curtiss_1998,Curtiss_2007}. 
+Another very useful set for the design of methods able to catch dispersion effects \cite{Angyan_2020} is the S22 benchmark set \cite{Jureka_2006} (and its extended S66 version \cite{Rezac_2011}) 
+of Hobza and collaborators which provides benchmark interaction energies for weakly-interacting (non covalent) systems. One could also mentioned the $GW$100 set \cite{vanSetten_2015,Krause_2015,Maggio_2016} 
+(and its $GW$5000 extension \cite{Stuke_2020}) of ionization energies which has helped enormously the community to compare the implementation of $GW$-type methods for molecular 
+systems \cite{vanSetten_2013,Bruneval_2016,Caruso_2016,Govoni_2018}. The extrapolated ab initio thermochemistry (HEAT) set designed to achieve high accuracy for enthalpies of formation 
+of atoms and small molecules (without experimental data) is yet another successful example of benchmark set \cite{Tajti_2004,Bomble_2006,Harding_2008}. More recently, the benchmark datasets 
+provided by the \textit{Simons Collaboration on the Many-Electron Problem} have been extremely valuable to the community by providing, for example, highly-accurate ground state energies for 
+hydrogen chains \cite{Motta_2017} as well as transition metal atoms and their ions and monoxides \cite{Williams_2020}. Let us also mention the set of Zhao and Truhlar for small transition metal complexes 
+employed to compare the accuracy density-functional methods \cite{ParrBook} for $3d$ transition-metal chemistry \cite{Zhao_2006}, and finally the popular GMTKN24 \cite{Goerigk_2010}, 
+GMTKN30 \cite{Goerigk_2011a,Goerigk_2011b} and GMTKN55 \cite{Goerigk_2017} databases for general main group thermochemistry, kinetics, and non-covalent interactions developed by Goerigk, Grimme and 
+their coworkers.
 
 The examples of benchmark sets presented above are all designed for ground-state properties, and there  exists specific protocols taylored to accurately model excited-state energies and properties as well.
 Indeed, benchmark datasets of excited-state energies and/or properties are less numerous than their ground-state counterparts but their number have been growing at a consistent pace in the past few years. 
-Below, we provide a short description for some of them.
-One of the most characteristic example is the benchmark set of vertical excitation energies proposed by Thiel and coworkers \cite{Schreiber_2008,Silva-Junior_2008,Silva-Junior_2010,Silva-Junior_2010b,Silva-Junior_2010c}.
-The so-called Thiel (or M\"ulheim) set of excitation energies gathers a large number of excitation energies determined in 28 medium-size organic CNOH molecules with a total of 223 valence excited states (152 singlet and 71 triplet states) for which theoretical best estimates (TBEs) were defined. 
-In their first study, Thiel and collaborators performed CC2 \cite{Christiansen_1995a,Hattig_2000}, CCSD \cite{Rowe_1968,Koch_1990,Stanton_1993,Koch_1994}, CC3 \cite{Christiansen_1995b,Koch_1997}, and CASPT2 \cite{Andersson_1990,Andersson_1992,Roos,Roos_1996} calculations (with the TZVP basis) on MP2/6-31G(d) geometries in order to provide (based on additional high-quality literature data) TBEs for these transitions.
-These TBEs were quickly refined with the larger aug-cc-pVTZ basis set \cite{Silva-Junior_2010b,Silva-Junior_2010c}.
-In the same spirit, it is also worth mentioning Gordon's set of vertical transitions (based on experimental values) \cite{Leang_2012} used to benchmark the performance of time-dependent density-functional theory (TD-DFT) \cite{Runge_1984,Casida_1995,Casida_2012,Ulrich_2012}, as well as its extended version by Goerigk and coworkers who decided to replace the experimental reference values by CC3 excitation energies instead \cite{Schwabe_2017,Casanova-Paez_2019,Casanova_Paes_2020}.
-Let us also mention the new benchmark set of charge-transfer excited states recently introduced by Szalay and coworkers [based on equation-of-motion coupled cluster (EOM-CC) methods] \cite{Kozma_2020} as well as the Gagliardi-Truhlar set employed to compare the accuracy of multiconfiguration pair-density functional theory \cite{Ghosh_2018} against the well-established CASPT2 method \cite{Hoyer_2016}.
+Below, we provide a short description for some of them. One of the most characteristic example is the benchmark set of vertical excitation energies proposed by Thiel and coworkers 
+\cite{Schreiber_2008,Silva-Junior_2008,Silva-Junior_2010,Silva-Junior_2010b,Silva-Junior_2010c}. The so-called Thiel (or M\"ulheim) set of excitation energies gathers a large number of excitation energies 
+determined in 28 medium-size organic CNOH molecules with a total of 223 valence excited states (152 singlet and 71 triplet states) for which theoretical best estimates (TBEs) were defined. 
+In their first study, Thiel and collaborators performed CC2 \cite{Christiansen_1995a,Hattig_2000}, CCSD \cite{Rowe_1968,Koch_1990,Stanton_1993,Koch_1994}, CC3 \cite{Christiansen_1995b,Koch_1997}, and 
+CASPT2 \cite{Andersson_1990,Andersson_1992,Roos,Roos_1996} calculations (with the TZVP basis) on MP2/6-31G(d) geometries in order to provide (based on additional high-quality literature data) TBEs for these 
+transitions. These TBEs were quickly refined with the larger aug-cc-pVTZ basis set \cite{Silva-Junior_2010b,Silva-Junior_2010c}. In the same spirit, it is also worth mentioning Gordon's set of vertical transitions 
+(based on experimental values) \cite{Leang_2012} used to benchmark the performance of time-dependent density-functional theory (TD-DFT) \cite{Runge_1984,Casida_1995,Casida_2012,Ulrich_2012}, as well 
+as its extended version by Goerigk and coworkers who decided to replace the experimental reference values by CC3 excitation energies \cite{Schwabe_2017,Casanova-Paez_2019,Casanova_Paes_2020}.
+For comparisons with experimental values, there also exist various sets of measured 0-0 energies used in various benchmarks, notably by the Furche \cite{Furche_2002,Send_2011a}, H\"attig \cite{Winter_2013} 
+and our  \cite{Loos_2018,Loos_2019a,Loos_2019b}  groups for gas-phase compounds and by Grimme \cite{Dierksen_2004,Goerigk_2010a} and one of us \cite{Jacquemin_2012,Jacquemin_2015b} for solvated dyes. 
+Let us also mention the new benchmark set of charge-transfer excited states recently introduced by Szalay and coworkers [based on equation-of-motion coupled cluster (EOM-CC) methods] \cite{Kozma_2020} 
+as well as the Gagliardi-Truhlar set employed to compare the accuracy of multiconfiguration pair-density functional theory \cite{Ghosh_2018} against the well-established CASPT2 method \cite{Hoyer_2016}.
 
-Following a similar philosophy and striving for chemical accuracy, we have recently reported in several studies highly-accurate vertical excitations for small- and medium-sized molecules \cite{Loos_2020a,Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c}.
-The so-called QUEST dataset of vertical excitations which we will describe in details in the present review article is composed by 5 subsets (see Fig.~\ref{fig:scheme}): i) a subset of excitations in small molecules containing from 1 to 3 non-hydrogen atoms known as QUEST\#1, ii) a subset of double excitations for molecules of small and medium sizes known as QUEST\#2, iii) a subset of excitation energies for medium-sized molecules containing from 4 to 6 non-hydrogen atoms known as QUEST\#3, iv) a subset composed by more ``exotic'' molecules and radicals labeled as QUEST\#4, and v) a subset known as QUEST\#5, specifically designed for the present article, gathering excitation energies in larger molecules as well as additional smaller molecules.
+Following a similar philosophy and striving for chemical accuracy, we have recently reported in several studies highly-accurate vertical excitations for small- and medium-sized molecules 
+\cite{Loos_2020a,Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c}. The so-called QUEST dataset of vertical excitations which we will describe in details in the present review article is composed by 5 
+subsets (see Fig.~\ref{fig:scheme}): i) a subset of excitations in small molecules containing from 1 to 3 non-hydrogen atoms known as QUEST\#1, ii) a subset of double excitations for molecules of small and 
+medium sizes known as QUEST\#2, iii) a subset of excitation energies for medium-sized molecules containing from 4 to 6 non-hydrogen atoms known as QUEST\#3, iv) a subset composed by more ``exotic'' 
+molecules and radicals labeled as QUEST\#4, and v) a subset known as QUEST\#5, specifically designed for the present article, gathering excitation energies in larger molecules as well as additional smaller molecules.
 One of the key aspect of the QUEST dataset is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating in the process theoretical comparisons.
 Moreover, our protocol has been designed to be as uniform as possible, which means that we have designed a very systematic procedure for all excited states in order to make cross-comparison as straightforward as possible.
-Importantly, it allowed us to benchmark, in a very systematic and fair way, a series of popular excited-state wave function methods partially or fully accounting for double and triple excitations as well as multiconfigurational methods (see below).
-In the same vein, we have also produced chemically-accurate theoretical 0-0 energies \cite{Loos_2018,Loos_2019a,Loos_2019b} which can be more straightforwardly compare to experimental data \cite{Kohn_2003,Dierksen_2004,Goerigk_2010a,Send_2011a,Winter_2013,Fang_2014}. 
-We refer the interested reader to Ref.~\cite{Loos_2019b} where we review the generic benchmark studies devoted to adiabatic and 0-0 energies performed in the past two decades.
+Importantly, it allowed us to benchmark, in a very systematic and balanced way, a series of popular excited-state wave function methods partially or fully accounting for double and triple excitations as well as multiconfigurational methods (see below).
+In the same vein, as evoked above, we have also produced chemically-accurate theoretical 0-0 energies \cite{Loos_2018,Loos_2019a,Loos_2019b} which can be more straightforwardly compare to experimental data \cite{Furche_2002,Kohn_2003,Dierksen_2004,Goerigk_2010a,Send_2011a,Jacquemin_2012,Winter_2013,Fang_2014,Jacquemin_2015b,Oruganti_2016}. We refer the interested reader to Ref.~\cite{Loos_2019b} for a
+review the generic benchmark studies devoted to adiabatic and 0-0 energies performed in the past two decades.
 
 %%% FIGURE 1 %%%
 \begin{figure}
@@ -143,8 +170,9 @@ We refer the interested reader to Ref.~\cite{Loos_2019b} where we review the gen
 	\label{fig:scheme}
 \end{figure}
 
-The QUEST dataset has the particularity to be based in a large proportion on selected configuration interaction (SCI) reference excitation energies as well as high-order linear-response (LR) CC methods such as LR-CCSDT and LR-CCSDTQ \cite{Noga_1987,Koch_1990,Kucharski_1991,Christiansen_1998b,Kucharski_2001,Kowalski_2001,Kallay_2003,Kallay_2004,Hirata_2000,Hirata_2004}.
-Recently, SCI methods have been a force to reckon with for the computation of highly-accurate energies in small- and medium-sized molecules as they yield near full configuration interaction (FCI) quality energies for only a fraction of the computational cost of a genuine FCI calculation \cite{Booth_2009,Booth_2010,Cleland_2010,Booth_2011,Daday_2012,Blunt_2015,Ghanem_2019,Deustua_2017,Deustua_2018,Holmes_2017,Chien_2018,Li_2018,Yao_2020,Li_2020,Eriksen_2017,Eriksen_2018,Eriksen_2019a,Eriksen_2019b,Xu_2018,Xu_2020,Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020a,Loos_2020e,Eriksen_2021}.
+The QUEST dataset has the particularity to be based in a large proportion on selected configuration interaction (SCI) reference excitation energies as well as high-order linear-response (LR) CC methods such as LR-CCSDT and 
+LR-CCSDTQ \cite{Noga_1987,Koch_1990,Kucharski_1991,Christiansen_1998b,Kucharski_2001,Kowalski_2001,Kallay_2003,Kallay_2004,Hirata_2000,Hirata_2004}. Recently, SCI methods have been a force to reckon with for 
+the computation of highly-accurate energies in small- and medium-sized molecules as they yield near full configuration interaction (FCI) quality energies for only a fraction of the computational cost of a genuine FCI calculation \cite{Booth_2009,Booth_2010,Cleland_2010,Booth_2011,Daday_2012,Blunt_2015,Ghanem_2019,Deustua_2017,Deustua_2018,Holmes_2017,Chien_2018,Li_2018,Yao_2020,Li_2020,Eriksen_2017,Eriksen_2018,Eriksen_2019a,Eriksen_2019b,Xu_2018,Xu_2020,Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020a,Loos_2020e,Eriksen_2021}.
 Due to the fairly natural idea underlying these methods, the SCI family is composed by numerous members \cite{Bender_1969,Whitten_1969,Huron_1973,Abrams_2005,Bunge_2006,Bytautas_2009,Giner_2013,Caffarel_2014,Giner_2015,Garniron_2017b,Caffarel_2016a,Caffarel_2016b,Holmes_2016,Sharma_2017,Holmes_2017,Chien_2018,Scemama_2018,Scemama_2018b,Garniron_2018,Evangelista_2014,Schriber_2016,Schriber_2017,Liu_2016,Per_2017,Ohtsuka_2017,Zimmerman_2017,Li_2018,Ohtsuka_2017,Coe_2018,Loos_2019}. 
 Their fundamental philosophy consists, roughly speaking, in retaining only the most energetically relevant determinants of the FCI space following a given criterion to slow down the exponential increase of the size of the CI expansion.
 Originally developed in the late 1960's by Bender and Davidson \cite{Bender_1969} as well as Whitten and Hackmeyer \cite{Whitten_1969}, new efficient SCI algorithms have resurfaced recently. 
@@ -152,18 +180,18 @@ Four examples are adaptive sampling CI (ASCI) \cite{Tubman_2016,Tubman_2018,Tubm
 These four flavors of SCI include a second-order perturbative (PT2) correction which is key to estimate the ``distance'' to the FCI solution (see below).
 The SCI calculations performed for the QUEST set of excitation energies relies on the CIPSI algorithm, which is, from a historical point of view, one of the oldest SCI algorithm. 
 It was developed in 1973 by Huron, Rancurel, and Malrieu \cite{Huron_1973} (see also Refs.~\cite{Evangelisti_1983,Cimiraglia_1985,Cimiraglia_1987,Illas_1988,Povill_1992}).
-Recently, the determinant-driven CIPSI algorithm has been efficiently implemented \cite{Garniron_2019} in the open-source programming environment QUANTUM PACKAGE by our group enabling to perform massively parallel computations \cite{Garniron_2017,Garniron_2018,Garniron_2019,Loos_2020e}.
-CIPSI is also frequently employed to provide accurate trial wave functions for quantum Monte Carlo calculations in molecules \cite{Caffarel_2014,Caffarel_2016a,Caffarel_2016b,Giner_2013,Giner_2015,Scemama_2015,Scemama_2016,Scemama_2018,Scemama_2018b,Scemama_2019,Dash_2018,Dash_2019,Scemama_2020} and more recently for periodic solids \cite{Benali_2020}.
-We refer the interested reader to Ref.~\cite{Garniron_2019} where one can find additional details regarding the implementation of the CIPSI algorithm.
+Recently, the determinant-driven CIPSI algorithm has been efficiently implemented \cite{Garniron_2019} in the open-source programming environment QUANTUM PACKAGE by the Toulouse group enabling to perform massively 
+parallel computations \cite{Garniron_2017,Garniron_2018,Garniron_2019,Loos_2020e}. CIPSI is also frequently employed to provide accurate trial wave functions for quantum Monte Carlo calculations in molecules \cite{Caffarel_2014,Caffarel_2016a,Caffarel_2016b,Giner_2013,Giner_2015,Scemama_2015,Scemama_2016,Scemama_2018,Scemama_2018b,Scemama_2019,Dash_2018,Dash_2019,Scemama_2020} and more recently 
+for periodic solids \cite{Benali_2020}. We refer the interested reader to Ref.~\cite{Garniron_2019} where one can find additional details regarding the implementation of the CIPSI algorithm.
 
-The present article is organized as follows.
-In Sec.~\ref{sec:tools}, we detail the specificities of our protocol by providing computational details regarding geometries, basis sets, (reference and benchmarked) computational methods, and a new way of estimating rigorously the extrapolation error in SCI calculations which is tested by computing additional FCI values for five- and six-membered rings.
-We then describe in Sec.~\ref{sec:QUEST} the content of our five QUEST subsets providing for each of them the number of reference excitation energies, the nature and size of the molecules, the list of benchmarked methods, as well as other specificities.
-A special emphasis is placed on our latest add-on, QUEST\#5, specifically designed for the present manuscript where we have considered, in particular but not only, larger molecules.
-Section \ref{sec:TBE} discusses the generation of the TBEs, while Sec.~\ref{sec:bench} proposes a comprehensive benchmark of various methods on the entire QUEST set which is composed by more than 400 excitations with, in addition, a specific analysis for each type of excited states.
-Section \ref{sec:website} describes the feature of the website that we have specifically designed to gather the entire data generated during these last few years.
-Thanks to this website, one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the size of the basis set, etc.
-Finally, we draw our conclusions in Sec.~\ref{sec:ccl} where we discuss, in particular, future projects aiming at expanding and improving the usability and accuracy of the QUEST database.
+The present article is organized as follows. In Sec.~\ref{sec:tools}, we detail the specificities of our protocol by providing computational details regarding geometries, basis sets, (reference and benchmarked) 
+computational methods, and a new way of estimating rigorously the extrapolation error in SCI calculations which is tested by computing additional FCI values for five- and six-membered rings.
+We then describe in Sec.~\ref{sec:QUEST} the content of our five QUEST subsets providing for each of them the number of reference excitation energies, the nature and size of the molecules, the list of 
+benchmarked methods, as well as other specificities. A special emphasis is placed on our latest (previously unpublished) add-on, QUEST\#5, specifically designed for the present manuscript where we have considered, in particular 
+but not only, larger molecules. Section \ref{sec:TBE} discusses the generation of the TBEs, while Sec.~\ref{sec:bench} proposes a comprehensive benchmark of various methods on the entire QUEST set which is 
+composed by more than 400 excitations with, in addition, a specific analysis for each type of excited states. Section \ref{sec:website} describes the feature of the website that we have specifically designed to gather the 
+entire data generated during these last few years. Thanks to this website, one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature 
+of the excited states, the size of the basis set, etc. Finally, we draw our conclusions in Sec.~\ref{sec:ccl} where we discuss, in particular, future projects aiming at expanding and improving the usability and accuracy of the QUEST database.
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \section{Computational tools}
@@ -174,10 +202,9 @@ Finally, we draw our conclusions in Sec.~\ref{sec:ccl} where we discuss, in part
 \subsection{Geometries}
 %=======================
 The ground-state structures of the molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases.
-As shown in Refs.~\cite{Hattig_2005c,Budzak_2017}, CC3 provides extremely accurate ground- and excited-state geometries.
-These optimizations have been performed using DALTON 2017 \cite{dalton} and CFOUR 2.1 \cite{cfour} applying default parameters. 
-For the open-shell derivatives beloging to QUEST\#4 \cite{Loos_2020c}, the geometries are optimized at the UCCSD(T)/aug-cc-pVTZ level using the GAUSSIAN16 program \cite{Gaussian16} and applying the ``tight'' convergence threshold. 
-For the purpose of the present review article, we have gathered all the geometries in the {\SupInf}.
+As shown in Refs.~\cite{Hattig_2005c,Budzak_2017}, CC3 provides extremely accurate ground- and excited-state geometries. These optimizations have been performed using DALTON 2017 
+\cite{dalton} and CFOUR 2.1 \cite{cfour} applying default parameters.  For the open-shell derivatives belonging to QUEST\#4 \cite{Loos_2020c}, the geometries are optimized at the UCCSD(T)/aug-cc-pVTZ 
+level using the GAUSSIAN16 program \cite{Gaussian16} and applying the ``tight'' convergence threshold.  For the purpose of the present review article, we have gathered all the geometries in the {\SupInf}.%DJ= DŽfinir SI ici ?
 %\footnote{These geometries can be found at...}
 
 %=======================
@@ -205,7 +232,7 @@ For closed-shell molecules, CC3 \cite{Christiansen_1995b,Koch_1997} calculations
 CCSDT and CCSDTQ calculations are performed with CFOUR \cite{cfour} and MRCC 2017 \cite{Rolik_2013,mrcc}, the latter code being also used for  CCSDTQP.
 %Note that all our excited-state CC calculations are performed within the equation-of-motion (EOM) or linear-response (LR) formalism that yield the same excited-state energies. 
 The reported oscillator strengths have been computed in the LR-CC3 formalism only. 
-For open-shell molecules, the CCSDT, CCSDTQ, and CCSDTQP calculations performed with MRCC \cite{Rolik_2013,mrcc} do consider an unrestricted Hartree-Fock wave function as reference. 
+For open-shell molecules, the CCSDT, CCSDTQ, and CCSDTQP calculations performed with MRCC \cite{Rolik_2013,mrcc} do consider an unrestricted Hartree-Fock wave function as reference but for a few exceptions. 
 All excited-state calculations are performed, except when explicitly mentioned, in the frozen-core (FC) approximation using large cores for the third-row atoms. 
 
 All the SCI calculations are performed within the frozen-core approximation using QUANTUM PACKAGE \cite{Garniron_2019} where the CIPSI algorithm \cite{Huron_1973} is implemented. Details regarding this specific CIPSI implementation can be found in Refs.~\cite{Garniron_2019} and \cite{Scemama_2019}. 
@@ -218,7 +245,7 @@ By linearly extrapolating this second-order correction to zero, one can efficien
 These extrapolated total energies (simply labeled as $E_\text{FCI}$ in the remainder of the paper) are then used to compute vertical excitation energies. 
 Depending on the set, we estimated the extrapolation error via different techniques.
 For example, in Ref.~\cite{Loos_2020b}, we estimated the extrapolation error by the difference between the transition energies obtained with the largest SCI wave function and the FCI extrapolated value. 
-This definitely cannot be viewed as a true error bar, but it provides a rough idea of the quality of the FCI extrapolation and estimate.
+This definitely cannot be viewed as a true error bar, but it provides an idea of the quality of the FCI extrapolation and estimate.
 Below, we provide a much cleaner way of estimating the extrapolation error in SCI methods, and we adopt this scheme for the five- and six-membered rings considered in the QUEST\#3 subset.
 The particularity of the current implementation is that the selection step and the PT2 correction are computed \textit{simultaneously} via a hybrid semistochastic algorithm \cite{Garniron_2017,Garniron_2019}.
 Moreover, a renormalized version of the PT2 correction (dubbed rPT2) has been recently implemented for a more efficient extrapolation to the FCI limit \cite{Garniron_2019}.
@@ -252,6 +279,7 @@ For the double excitations composing the QUEST database, we have performed addit
 In particular, state-averaged (SA) CASSCF and CASPT2 \cite{Roos,Andersson_1990} have been performed with MOLPRO (RS2 contraction level) \cite{molpro}.
 Concerning the NEVPT2 calculations (which are also performed with MOLPRO), the partially-contracted (PC) and strongly-contracted (SC) variants have been tested \cite{Angeli_2001a,Angeli_2001b,Angeli_2002}. 
 From a strict theoretical point of view, we point out that PC-NEVPT2 is supposed to be more accurate than SC-NEVPT2 given that it has a larger number of perturbers and greater flexibility.  
+PC-NEVPT2 calculations were also systematically performed for the QUEST\#3.
 In the case of double excitations \cite{Loos_2019}, we have also performed calculations with multi-state (MS) CASPT2 (MS-MR formalism), \cite{Finley_1998} and its extended variant (XMS-CASPT2) \cite{Shiozaki_2011} when there is a strong mixing between states with same spin and spatial symmetries.
 The CASPT2 calculations have been performed with level shift and IPEA parameters set to the standard values of $0.3$ and $0.25$ a.u., respectively.
 Large active spaces carefully chosen and tailored for the desired transitions have been selected. 
@@ -262,7 +290,7 @@ The definition of the active space considered for each system as well as the num
 \label{sec:error}
 %------------------------------------------------
 In this section, we present our scheme to estimate the extrapolation error in SCI calculations.
-This new protocol is then applied to five- and six-membered ring molecules where SCI calculations are particularly challenging even for small basis sets.
+This new protocol is then applied to five- and six-membered ring molecules for which SCI calculations are particularly challenging even for small basis sets.
 Note that the present method does only applied to ``state-averaged'' SCI calculations where ground- and excited-state energies are produced during the same calculation with the same set of molecular orbitals, not to ``state-specific'' calculations where one computes solely the energy of a single state (like conventional ground-state calculations).
 
 For the $m$th excited state (where $m = 0$ corresponds to the ground state), we usually estimate its FCI energy $E_{\text{FCI}}^{(m)}$ by performing a linear extrapolation of its variational energy $E_\text{var}^{(m)}$ as a function of its rPT2 correction $E_{\text{rPT2}}^{(m)}$ as follows
@@ -322,8 +350,8 @@ If all the values of $P(\mathcal{G})$ are below $0.8$, $M$ is chosen such that $
 A Python code associated with this procedure is provided in the {\SupInf}.
 
 The singlet and triplet FCI/6-31+G(d) excitation energies and their corresponding error bars estimated with the method presented above based on Gaussian random variables are reported in Table \ref{tab:cycles}.
-For the sake of comparison, we also report the CC3 and CCSDT vertical energies from Ref.~\cite{Loos_2020b} computed in the same basis.
-%DJ: discuter en 1 ligne de la diff CC3/CCSDT ? Ce ne sont pas des �tats "durs" � avoir ?
+For the sake of comparison, we also report the CC3 and CCSDT vertical energies from Ref.~\cite{Loos_2020b} computed in the same basis. We note that there is for the vas majority of considered
+states a very good agreement between the CC3 and CCSDT values, indicating that the CC values can be trusted.
 The estimated values of the excitation energies obtained via a three-point linear extrapolation considering the three largest CIPSI wave functions are also gathered in Table \ref{tab:cycles}.
 In this case, the error bar is estimated via the extrapolation distance, \ie, the difference in excitation energies obtained with the three-point linear extrapolation and the largest CIPSI wave function.
 This strategy has been considered in some of our previous works \cite{Loos_2020b,Loos_2020c,Loos_2020e}.
@@ -401,10 +429,10 @@ The error bars reported in parenthesis correspond to one standard deviation.
 %=======================
 \subsection{Overview}
 %=======================
-The QUEST database gathers more than 400 highly-accurate excitation energies of various natures (valence, Rydberg, $n \ra \pis$, $\pi \ra \pis$, singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene (see Fig.~\ref{fig:molecules}).
-This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatoms, etc.
-Each of the five subsets making up the QUEST dataset is detailed below.
-Throughout the present article, we report several statistical indicators: the mean signed error (MSE), mean absolute error (MAE), root-mean square error (RMSE), and standard deviation of the errors (SDE), as well as the maximum positive [Max(+)] and maximum negative [Max($-$)] errors.
+The QUEST database gathers more than 500 highly-accurate excitation energies of various natures (valence, Rydberg, $n \ra \pis$, $\pi \ra \pis$, singlet, doublet, triplet, and double excitations) for molecules ranging 
+from diatomics to molecules as large as naphthalene (see Fig.~\ref{fig:molecules}). This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, 
+pure hydrocarbons and various heteroatomic structures, etc. Each of the five subsets making up the QUEST dataset is detailed below. Throughout the present review, we report several statistical indicators: the mean signed 
+error (MSE), mean absolute error (MAE), root-mean square error (RMSE), and standard deviation of the errors (SDE), as well as the maximum positive [Max(+)] and maximum negative [Max($-$)] errors.
 
 %%% FIGURE 3 %%%
 \begin{figure}
@@ -418,57 +446,133 @@ Throughout the present article, we report several statistical indicators: the me
 %=======================
 \subsection{QUEST\#1}
 %=======================
-The QUEST\#1 benchmark set \cite{Loos_2018a} consists of 110 vertical excitation energies (as well as oscillator strengths) from 18 molecules with sizes ranging from one to three non-hydrogen atoms (water, hydrogen sulfide, ammonia, hydrogen chloride, dinitrogen, carbon monoxide, acetylene, ethylene, formaldehyde, methanimine, thioformaldehyde, acetaldehyde, cyclopropene, diazomethane, formamide, ketene, nitrosomethane, and the smallest
-streptocyanine). For this set, we provided two sets of TBEs: i) one obtained within the frozen-core approximation and the aug-cc-pVTZ basis set, and ii) another one including further corrections for basis set incompleteness and ``all electron'' effects.
-For the former set, we systematically employed FCI/aug-cc-pVTZ values to define our TBEs, except for a few cases.
-For the latter set, both the ``all electron'' correlation and the basis set corrections were systematically obtained at the CC3 level of theory and with the d-aug-cc-pV5Z basis for the nine smallest molecules, and slightly more compact basis sets for the larger compounds.
-Our TBE/aug-cc-pVTZ reference excitation energies were employed to benchmark a series of popular excited-state wave function methods partially or fully accounting for double and triple excitations, namely CIS(D), CC2, CCSD, STEOM-CCSD, CCSDR(3), CCSDT-3, CC3, ADC(2), and ADC(3). 
-Our main conclusions were that i) ADC(2) and CC2 show strong similarities in terms of accuracy, ii) STEOM-CCSD is, on average, as accurate as CCSD, the latter overestimating transition energies, iii) CC3 is extremely accurate (with a mean absolute error of only $\sim 0.03$ eV) and that although slightly less accurate than CC3, CCSDT-3 could be used as a reliable reference for benchmark studies, and iv) ADC(3) was found to be significantly less accurate than CC3 by overcorrecting ADC(2) excitation energies.
+The QUEST\#1 benchmark set \cite{Loos_2018a} consists of 110 vertical excitation energies (as well as oscillator strengths) from 18 molecules with sizes ranging from one to three non-hydrogen atoms 
+(water, hydrogen sulfide, ammonia, hydrogen chloride, dinitrogen, carbon monoxide, acetylene, ethylene, formaldehyde, methanimine, thioformaldehyde, acetaldehyde, cyclopropene, diazomethane, 
+formamide, ketene, nitrosomethane, and the smallest streptocyanine). For this set, we provided two sets of TBEs: i) one obtained within the frozen-core approximation and the aug-cc-pVTZ basis set, and ii) 
+another one including further corrections for basis set incompleteness and ``all electron'' effects. For the former set, we systematically employed FCI/aug-cc-pVTZ values to define our TBEs, except for a few cases.
+For the latter set, both the ``all electron'' correlation and the basis set corrections were systematically obtained at the CC3 level of theory and with the d-aug-cc-pV5Z basis for the nine smallest molecules, and 
+slightly more compact basis sets for the larger compounds. Our TBE/aug-cc-pVTZ reference excitation energies were employed to benchmark a series of popular excited-state wave function methods partially 
+or fully accounting for double and triple excitations, namely CIS(D), CC2, CCSD, STEOM-CCSD, CCSDR(3), CCSDT-3, CC3, ADC(2), and ADC(3).  Our main conclusions were that i) ADC(2) and CC2 show 
+strong similarities in terms of accuracy, ii) STEOM-CCSD is, on average, as accurate as CCSD, the latter overestimating transition energies, iii) CC3 is extremely accurate (with a mean absolute error of only 
+$\sim 0.03$ eV) and that although slightly less accurate than CC3, CCSDT-3 could be used as a reliable reference for benchmark studies, and iv) ADC(3) was found to be significantly less accurate than CC3 
+by overcorrecting ADC(2) excitation energies.
 
 %=======================
 \subsection{QUEST\#2}
 %=======================
-The QUEST\#2 benchmark set \cite{Loos_2019} reports reference energies for double excitations. 
-This set gathers 20 vertical transitions from 14 small- and medium-size molecules (acrolein, benzene, beryllium atom, butadiene, carbon dimer and trimer, ethylene, formaldehyde, glyoxal, hexatriene, nitrosomethane, nitroxyl, pyrazine, and tetrazine).
-The TBEs of the QUEST\#2 set are obtained with SCI and/or multiconfigurational [CASSCF, CASPT2, (X)MS-CASPT2, and NEVPT2] calculations depending on the size of the molecules and the level of theory that we could afford.
-An important addition to this second study was the inclusion of various flavors of multiconfigurational methods (CASSCF, CASPT2, and NEVPT2) in addition to high-order CC methods including, at least, perturbative triples (CC3, CCSDT, CCSDTQ, etc).
-Our results demonstrated that the error of CC methods is intimately linked to the amount of double-excitation character in the vertical transition. 
-For ``pure'' double excitations (i.e., for transitions which do not mix with single excitations), the error in CC3 and CCSDT can easily reach $1$ and $0.5$ eV, respectively, while it goes down to a few tenths of an eV for more common transitions involving a significant amount of single excitations  (such as in butadiene and benzene) .
-The quality of the excitation energies obtained with CASPT2 and NEVPT2 was harder to predict as the overall accuracy of these methods is highly dependent on both the system and the selected active space. 
-Nevertheless, these two methods were found to be more accurate for transition with a small percentage of single excitations (error usually below $0.1$ eV) than for excitations dominated by single excitations where the error is closer from $0.1$--$0.2$ eV.
+The QUEST\#2 benchmark set \cite{Loos_2019} reports reference energies for double excitations. This set gathers 20 vertical transitions from 14 small- and medium-size molecules (acrolein, benzene, beryllium atom, 
+butadiene, carbon dimer and trimer, ethylene, formaldehyde, glyoxal, hexatriene, nitrosomethane, nitroxyl, pyrazine, and tetrazine). The TBEs of the QUEST\#2 set are obtained with SCI and/or multiconfigurational 
+[CASSCF, CASPT2, (X)MS-CASPT2, and NEVPT2] calculations depending on the size of the molecules and the level of theory that we could afford. An important addition to this second study was also the inclusion of 
+various flavors of multiconfigurational methods (CASSCF, CASPT2, and NEVPT2) in addition to high-order CC methods including, at least, perturbative triples (CC3, CCSDT, CCSDTQ, etc).
+Our results demonstrated that the error of CC methods is intimately linked to the amount of double-excitation character in the vertical transition. For ``pure'' double excitations (i.e., for transitions which do not mix with 
+single excitations), the error in CC3 and CCSDT can easily reach $1$ and $0.5$ eV, respectively, while it goes down to a few tenths of an eV for more common transitions involving a significant amount of single excitations 
+(such as the well-known $A_g$ transition in butadiene or the $E_{2g}$ excitation in benzene). The quality of the excitation energies obtained with CASPT2 and NEVPT2 was harder to predict as the overall accuracy of 
+these methods is highly dependent on both the system and the selected active space. Nevertheless, these two methods were found to be more accurate for transition with a very small percentage of single excitations 
+(error usually below $0.1$ eV) than for excitations dominated by single excitations where the error is closer from $0.1$--$0.2$ eV.
 
 %=======================
 \subsection{QUEST\#3}
 %=======================
-The QUEST\#3 benchmark set \cite{Loos_2020b} is, by far, our largest set, and consists of highly accurate vertical transition energies and oscillator strengths obtained for 27 molecules encompassing 4, 5, and 6 non-hydrogen atoms (acetone, acrolein, benzene, butadiene, cyanoacetylene, cyanoformaldehyde, cyanogen, cyclopentadiene, cyclopropenone, cyclopropenethione, diacetylene, furan, glyoxal, imidazole, isobutene, methylenecyclopropene, propynal, pyrazine, pyridazine, pyridine, pyrimidine, pyrrole, tetrazine, thioacetone, thiophene, thiopropynal, and triazine) for a total of 238 vertical transition energies and 90 oscillator strengths with a reasonably good balance between singlet, triplet, valence, and Rydberg excited states. 
-For these 238 transitions, we have estimated that 224 are chemically accurate for the aug-cc-pVTZ basis and for the considered geometry.
-To define the TBEs of the QUEST\#3 set, we employed CC methods up to the highest technically possible order (CC3, CCSDT, and CCSDTQ), and, when affordable SCI calculations with very large reference spaces (up to hundred million determinants in certain cases), as well as the most reliable multiconfigurational method, NEVPT2, for double excitations.
-Most of our TBEs are based on CCSDTQ (4 non-hydrogen atoms) or CCSDT (5 and 6 non-hydrogen atoms) excitation energies.
-For all the transitions of the QUEST\#3 set, we reported at least CCSDT/aug-cc-pVTZ (sometimes with basis set extrapolation) and CC3/aug-cc-pVQZ transition energies as well as CC3/aug-cc-pVTZ oscillator strengths for each dipole-allowed transition. 
-Pursuing our previous benchmarking efforts, we confirmed that CC3 almost systematically delivers transition energies in agreement with higher-level theoretical models ($\pm0.04$ eV) except for transitions presenting a dominant double-excitation character where multiconfigurational methods like NEVPT2 have clearly the edge.
-This settles down, at least for now, the debate by demonstrating the superiority of CC3 (in terms of accuracy) compared to methods like CCSDT-3 or ADC(3). 
-This was further demonstrated in a recent study by two of the present authors \cite{Loos_2020d}.
+The QUEST\#3 benchmark set \cite{Loos_2020b} is, by far, our largest set, and consists of highly accurate vertical transition energies and oscillator strengths obtained for 27 molecules encompassing 4, 5, and 
+6 non-hydrogen atoms (acetone, acrolein, benzene, butadiene, cyanoacetylene, cyanoformaldehyde, cyanogen, cyclopentadiene, cyclopropenone, cyclopropenethione, diacetylene, furan, glyoxal, imidazole, isobutene, 
+methylenecyclopropene, propynal, pyrazine, pyridazine, pyridine, pyrimidine, pyrrole, tetrazine, thioacetone, thiophene, thiopropynal, and triazine) for a total of 238 vertical transition energies and 90 oscillator strengths 
+with a reasonably good balance between singlet, triplet, valence, and Rydberg excited states. For these 238 transitions, we have estimated that 224 are chemically accurate for the aug-cc-pVTZ basis and for the 
+considered geometry. To define the TBEs of the QUEST\#3 set, we employed CC methods up to the highest technically possible order (CC3, CCSDT, and CCSDTQ), and, when affordable SCI calculations with very 
+large reference spaces (up to hundred million determinants in certain cases), as well as one of the most reliable multiconfigurational methods, NEVPT2, for double excitations. Most of our TBEs are based on CCSDTQ 
+(4 non-hydrogen atoms) or CCSDT (5 and 6 non-hydrogen atoms) excitation energies. For all the transitions of the QUEST\#3 set, we reported at least CCSDT/aug-cc-pVTZ (sometimes with basis set extrapolation) 
+and CC3/aug-cc-pVQZ transition energies as well as CC3/aug-cc-pVTZ oscillator strengths for each dipole-allowed transition. Pursuing our previous benchmarking efforts, we confirmed that CC3 almost systematically 
+delivers transition energies in agreement with higher-level theoretical models ($\pm0.04$ eV) except for transitions presenting a dominant double-excitation character where multiconfigurational methods like NEVPT2 have 
+logically the edge. This settles down, at least for now, the debate by demonstrating the superiority of CC3 (in terms of accuracy) compared to methods like CCSDT-3 or ADC(3). For the latter model, this was further 
+demonstrated in a recent study by two of the present authors \cite{Loos_2020d}.
  
 %=======================
 \subsection{QUEST\#4}
 %=======================
-The QUEST\#4 benchmark set \cite{Loos_2020c} consists of two subsets of excitations and oscillator strengths.
-An ``exotic'' subset of 30 excited states for closed-shell molecules containing F, Cl, P, and Si atoms (carbonyl fluoride, \ce{CCl2}, \ce{CClF}, \ce{CF2}, difluorodiazirine, formyl fluoride, \ce{HCCl}, \ce{HCF}, \ce{HCP}, \ce{HPO}, \ce{HPS}, \ce{HSiF}, \ce{SiCl2}, and silylidene) and a ``radical'' subset of 51 doublet-doublet transitions in small radicals (allyl, \ce{BeF}, \ce{BeH}, \ce{BH2}, \ce{CH}, \ce{CH3}, \ce{CN}, \ce{CNO}, \ce{CON}, \ce{CO+}, \ce{F2BO}, \ce{F2BS}, \ce{H2BO}, \ce{HCO}, \ce{HOC}, \ce{H2PO}, \ce{H2PS}, \ce{NCO}, \ce{NH2}, nitromethyl, \ce{NO}, \ce{OH}, \ce{PH2}, and vinyl) characterized by open-shell electronic configurations and an unpaired electron.
-This represents a total of 81 high-quality TBEs, the vast majority being obtained at the FCI level with at least the aug-cc-pVTZ basis set. 
-We additionnaly performed high-order CC calculations to ascertain these estimates. 
-For the exotic set, these TBEs have been used to assess the performances of 15 ``lower-order'' wave function approaches, including several CC and ADC variants. 
-Consistent with our previous works, we found that CC3 is very accurate, whereas the trends for the other methods are similar to that obtained on more standard CNOSH organic compounds. 
-In contrast, for the radical set, even the refined ROCC3 method yields a comparatively large MAE of $0.05$ eV. 
-Likewise, the excitation energies obtained with CCSD are much less satisfying for open-shell derivatives (MAE of $0.20$ eV with UCCSD and $0.15$ eV with ROCCSD) than for the closed-shell systems (MAE of $0.07$ eV).
+The QUEST\#4 benchmark set \cite{Loos_2020c} consists of two subsets of excitations and oscillator strengths. An ``exotic'' subset of 30 excited states for closed-shell molecules containing F, Cl, P, and Si atoms 
+(carbonyl fluoride, \ce{CCl2}, \ce{CClF}, \ce{CF2}, difluorodiazirine, formyl fluoride, \ce{HCCl}, \ce{HCF}, \ce{HCP}, \ce{HPO}, \ce{HPS}, \ce{HSiF}, \ce{SiCl2}, and silylidene) and a ``radical'' subset of 51 doublet-doublet 
+transitions in small radicals (allyl, \ce{BeF}, \ce{BeH}, \ce{BH2}, \ce{CH}, \ce{CH3}, \ce{CN}, \ce{CNO}, \ce{CON}, \ce{CO+}, \ce{F2BO}, \ce{F2BS}, \ce{H2BO}, \ce{HCO}, \ce{HOC}, \ce{H2PO}, \ce{H2PS}, \ce{NCO}, 
+\ce{NH2}, nitromethyl, \ce{NO}, \ce{OH}, \ce{PH2}, and vinyl) characterized by open-shell electronic configurations and an unpaired electron. This represents a total of 81 high-quality TBEs, the vast majority being obtained 
+at the FCI level with at least the aug-cc-pVTZ basis set. We additionnaly performed high-order CC calculations to ascertain these estimates.  For the exotic set, these TBEs have been used to assess the performances of 
+15 ``lower-order'' wave function approaches, including several CC and ADC variants. Consistent with our previous works, we found that CC3 is very accurate, whereas the trends for the other methods are similar to that 
+obtained on more standard CNOSH organic compounds. In contrast, for the radical set, even the refined ROCC3 method yields a comparatively large MAE of $0.05$ eV. Likewise, the excitation energies obtained with CCSD 
+are much less satisfying for open-shell derivatives (MAE of $0.20$ eV with UCCSD and $0.15$ eV with ROCCSD) than for closed-shell systems of similar size (MAE of $0.07$ eV).
+
+%%% TABLE 3 %%%
+\begin{table}[htp]
+\centering
+\scriptsize
+\caption{TBEs/aug-cc-pVTZ for various doublet transitions.}
+\label{tab:rad}
+\begin{threeparttable}
+\begin{tabular}{llcl}
+\headrow
+\thead{Molecule} 	& \thead{Transition} 	& \thead{TBE/aug-cc-pVTZ}	&	\thead{Method}	\\	
+Allyl			&$^2B_1$		&3.39	&	FCI/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)]	\\
+				&$^2A_1$		&4.99	&	FCI/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)]	\\
+\ce{BeF}		&$^2\Pi$		&4.14	&	FCI/aug-cc-pVTZ	\\
+				&$^2\Sigma^+$	&6.21   &   FCI/aug-cc-pVTZ	\\
+\ce{BeH}		&$^2\Pi$		&2.49	&   FCI/aug-cc-pVTZ	\\
+				&$^2\Pi$		&6.46	&   FCI/aug-cc-pVTZ	\\
+\ce{BH2}		&$^2B_1$		&1.18	&   FCI/aug-cc-pVTZ	\\
+\ce{CH}			&$^2\Delta$		&2.91	&   FCI/aug-cc-pVTZ	\\
+				&$^2\Sigma^-$	&3.29	&   FCI/aug-cc-pVTZ	\\
+				&$^2\Sigma^+$	&3.98	&   FCI/aug-cc-pVTZ	\\
+\ce{CH3}		&$^2A_1'$		&5.85	&   FCI/aug-cc-pVTZ	\\
+				&$^2E'$			&6.96	&   FCI/aug-cc-pVTZ	\\
+				&$^2E'$			&7.18	&   FCI/aug-cc-pVTZ	\\
+				&$^2A_2''$		&7.65	&   FCI/aug-cc-pVTZ	\\
+\ce{CN}			&$^2\Pi$		&1.34	&   FCI/aug-cc-pVTZ	\\
+				&$^2\Sigma^+$	&3.22	&   FCI/aug-cc-pVTZ	\\
+\ce{CNO}		&$^2\Sigma^+$	&1.61	&   FCI/aug-cc-pVTZ	\\
+				&$^2\Pi$		&5.49	&	FCI/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)]	\\
+\ce{CON}		&$^2\Pi$		&3.53	&	FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ]	\\
+				&$^2\Sigma^+$	&3.86	&	CCSDTQ/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)]	\\
+\ce{CO+}		&$^2\Pi$		&3.28	&	FCI/aug-cc-pVTZ	\\
+				&$^2\Sigma^+$	&5.81	&	FCI/aug-cc-pVTZ	\\
+\ce{F2BO}		&$^2B_1$		&0.73	&	FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ]	\\
+				&$^2A_1$		&2.80	&	FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ]	\\
+\ce{F2BS}		&$^2B_1$		&0.51	&	FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ]	\\
+				&$^2A_1$		&2.99	&	FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ]	\\
+\ce{H2BO}		&$^2B_1$		&2.15	&	FCI/aug-cc-pVTZ	\\
+				&$^2A_1$		&3.49	&	FCI/aug-cc-pVTZ	\\
+\ce{HCO}		&$^2A''$		&2.09	&	FCI/aug-cc-pVTZ	\\
+				&$^2A'$			&5.45	&	FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ]	\\
+\ce{HOC}		&$^2A''$		&0.92	&	FCI/aug-cc-pVTZ	\\
+\ce{H2PO}		&$^2A''$		&2.80	&	FCI/aug-cc-pVTZ	\\
+				&$^2A'$			&4.21	&	FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ]	\\
+\ce{H2PS}		&$^2A''$		&1.16	&	FCI/aug-cc-pVTZ	\\
+				&$^2A'$			&2.72	&	FCI/aug-cc-pVTZ	\\
+\ce{NCO}		&$^2\Sigma^+$	&2.89	&	FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ]	\\
+				&$^2\Pi$		&4.73	&	FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ]	\\
+\ce{NH2}		&$^2A_1$		&2.12	&	FCI/aug-cc-pVTZ	\\
+Nitromethyl		&$^2B_2$		&2.05   &	CCSDT/aug-cc-pVTZ	\\
+				&$^2A_2$		&2.38   &	CCSDT/aug-cc-pVTZ	\\
+				&$^2A_1$		&2.56   &	CCSDT/aug-cc-pVTZ	\\
+				&$^2B_1$		&5.35	&	CCSDT/aug-cc-pVTZ	\\
+\ce{NO}			&$^2\Sigma^+$	&6.13	&	FCI/aug-cc-pVTZ	\\
+				&$^2\Sigma^+$	&7.29	&	CCSDTQ/aug-cc-pVTZ	\\
+\ce{OH}			&$^2\Sigma^+$	&4.10	&	FCI/aug-cc-pVTZ	\\
+				&$^2\Sigma^-$	&8.02	&	FCI/aug-cc-pVTZ	\\
+\ce{PH2}		&$^2A_1$		&2.77	&	FCI/aug-cc-pVTZ	\\
+Vinyl			&$^2A''$		&3.26	&	FCI/aug-cc-pVTZ	\\
+				&$^2A''$		&4.69	&	FCI/aug-cc-pVTZ	\\
+				&$^2A'$			&5.60	&	FCI/aug-cc-pVTZ	\\
+				&$^2A'$			&6.20	&	FCI/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)]	\\
+\hline			
+\end{tabular}
+\end{threeparttable}
+\end{table}
+%%% %%% %%% %%%	
 
 %=======================
 \subsection{QUEST\#5}
 %=======================
 
-The QUEST\#5 subset is composed by additional accurate excitation energies that we have produced for the present article.
-This new set gathers 13 new systems composed by small molecules as well as larger molecules (see blue molecules in Fig.~\ref{fig:molecules}): aza-naphthalene, benzoquinone, cyclopentadienone, cyclopentadienethione, diazirine, hexatriene, maleimide, naphthalene, nitroxyl, octatetraene, streptocyanine-C3, streptocyanine-C5, and thioacrolein.
-For these new transitions, we report at least CCSDT/aug-cc-pVTZ quality vertical energies, and we consider that, out of these \alert{80} new transitions, \alert{55} of them can be labeled as ``safe'', \ie, considered as chemically accurate.
-We refer the interested reader to the {\SupInf} for a detailed discussion of each molecule for which comparisons are made with literature data.
+The QUEST\#5 subset is composed by additional accurate excitation energies that we have produced for the present article. This new set gathers 13 new systems composed by small molecules as well as larger molecules 
+(see blue molecules in Fig.~\ref{fig:molecules}): aza-naphthalene, benzoquinone, cyclopentadienone, cyclopentadienethione, diazirine, hexatriene, maleimide, naphthalene, nitroxyl, octatetraene, streptocyanine-C3, streptocyanine-C5, 
+and thioacrolein. For these new transitions, we report again quality vertical energies the vast majority being of CCSDT quality, and we consider that, out of these \alert{80} new transitions, \alert{55} of them can be labeled 
+as ``safe'', \ie, considered as chemically accurate or within 0.05 eV of the FCI limit for the given geometry and basis set. We refer the interested reader to the {\SupInf} for a detailed discussion of each molecule for which comparisons 
+are made with literature data.
 %Statistical quantities related to the benchmark of various methods for the QUEST5 subset are reported in Table \ref{tab:QUEST5} and depicted in Fig.~\ref{fig:QUEST5_stat}.
 
 %\begin{table}[bt]
@@ -525,21 +629,24 @@ We refer the interested reader to the {\SupInf} for a detailed discussion of eac
 \label{sec:TBE}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 We discuss in this section the generation of the TBEs obtained with the aug-cc-pVTZ basis.
-The exhaustive list of TBEs can be found in Table \ref{tab:TBE} alongside various specifications: the molecule's name, the excitation, its nature (valence, Rydberg, or charge transfer), its oscillator strength (when spatially- and spin-allowed), and its percentage of single excitations $\%T_1$ (computed at the CC3 level).
-All these quantities are computed with the same aug-cc-pVTZ basis.
-Importantly, we also report the composite approach considered to compute the TBEs (see column ``Method'').
-Following an ONIOM-like strategy \cite{Svensson_1996a,Svensson_1996b}, the TBEs are computed as ``A/SB + [B/TB - B/SB]'', where A/SB is the excitation energy computed with a method A in a smaller basis (SB), and B/SB and B/TB are excitation energies computed with a method B in the small basis and target basis TB = aug-cc-pVTZ, respectively.
+The exhaustive list of TBEs can be found in Table \ref{tab:TBE} alongside various specifications: the molecule's name, the excitation, its nature (valence, Rydberg, or charge transfer), its oscillator strength (when spatially- and spin-allowed), 
+and its percentage of single excitations $\%T_1$ (computed at the LR-CC3 level). All these quantities are computed with the same aug-cc-pVTZ basis. Importantly, we also report the composite approach considered to compute the TBEs 
+(see column ``Method''). Following an ONIOM-like strategy \cite{Svensson_1996a,Svensson_1996b}, the TBEs are computed as ``A/SB + [B/TB - B/SB]'', where A/SB is the excitation energy computed with a method A in a smaller basis (SB), 
+and B/SB and B/TB are excitation energies computed with a method B in the small basis and target basis TB = aug-cc-pVTZ, respectively.
 
-Talking about numbers, the QUEST database is composed by 488 excitation energies, 434 of them being considered as ``safe'' (\ie, chemically-accurate for the considered basis set and geometry), 291 singlet, 197 triplet, 361 valence, and 125 Rydberg excited states. From these, 135 transitions correspond to $n \ra \pis$ excitations, 198 to $\pi \ra \pis$, and 13 are doubly-excited states. In terms of molecular sizes, 146 excitations are obtained in molecules having in-between 1 and 3 non-hydrogen atoms, 97 excitations from 4 non-hydrogen atom compounds, 177 from molecules composed by 5 and 6 non-hydrogen atoms, and, finally, 68 excitations are obtained from systems with 7 to 10 non-hydrogen atoms.
+Talking about numbers, the QUEST database is composed by \hl{500+radical} excitation energies, including {302} singlet, {197} triplet, \hl{xxx} doublet, \hl{361+radical} valence, and \hl{125+radical} Rydberg excited states. 
+Amongst the valence transitions on closed-shell compounds, 135 transitions correspond to $n \ra \pis$ excitations, 200 to $\pi \ra \pis$, and 23 are doubly-excited states. In terms of molecular sizes, 146 excitations are obtained 
+in molecules having in-between 1 and 3 non-hydrogen atoms, 97 excitations from 4 non-hydrogen atom compounds, 177 from molecules composed by 5 and 6 non-hydrogen atoms, and, finally, 68 excitations are obtained from 
+systems with 7 to 10 non-hydrogen atoms. In addition we considered \hl{xxxx} open-shell molecules. Amongst these excited-states,  \hl{434+radical} of them being considered as ``safe'', \ie, chemically-accurate for the considered 
+basis set and geometry. We have considered as ``safe'' all transition energies that are either: i) computed with FCI or CCSDTQ; ii) in which the difference between CC3 and CCSDT values is $\leq$ 0.03 eV with a large $\%T_1$.
 
 \begin{ThreePartTable}
 \scriptsize
 \centering
 \begin{longtable}{clccccclc}
-\caption{Theoretical best estimates TBEs (in eV), oscillator strengths $f$, percentage of single excitations $\%T_1$ involved in the transition (computed at the CC3 level) for the entire QUEST database. 
-``Method'' provides the protocol employed to compute the TBEs.
-The nature of the excitation is also provided: V, R, and CT stands for valence, Rydberg, and charge transfer, respectively.
-All quantities are obtained with the aug-cc-pVTZ basis (AVXZ stands for aug-cc-pVXZ). 
+\caption{Theoretical best estimates TBE/AVTZ (in eV), oscillator strengths $f$, percentage of single excitations $\%T_1$ involved in the transition (computed at the CC3 level) for the full set of closed-shell compounds
+of the QUEST database. ``Method'' provides the protocol employed to compute the TBEs. The nature of the excitation is also provided: V, R, and CT stands for valence, Rydberg, and charge transfer, respectively. [F]
+indicates fluorescence, that is a transition energy computed from an excited state geometry. AVXZ stands for aug-cc-pVXZ).
 \label{tab:TBE}}
 \\
 \hline
@@ -555,504 +662,521 @@ All quantities are obtained with the aug-cc-pVTZ basis (AVXZ stands for aug-cc-p
 \endfoot
 \hline
 \endlastfoot
-1	&	Acetaldehyde	&	$^1A''  (n \ra \pi^*)$	&	V	&	91	&	0.	&	4.31	&	FCI/AVTZ	&	Y	\\
+1	&	Acetaldehyde	&	$^1A''  (n \ra \pi^*)$	&	V	&	91	&	0.000	&	4.31	&	FCI/AVTZ	&	Y	\\
 2	&		&	$^3A''  (n \ra \pi^*)$	&	V	&	97	&		&	3.97	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
 3	&	Acetone	&	$^1A_2   (n \ra \pi^*)$	&	V	&	91	&		&	4.47	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-4	&		&	$^1B_2   (n \ra 3s)$	&	R	&	90	&	0.	&	6.46	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+4	&		&	$^1B_2   (n \ra 3s)$	&	R	&	90	&	0.000	&	6.46	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 5	&		&	$^1A_2   (n \ra 3p)$	&	R	&	90	&		&	7.47	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 6	&		&	$^1A_1   (n \ra 3p)$	&	R	&	90	&	0.004	&	7.51	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 7	&		&	$^1B_2   (n \ra 3p)$	&	R	&	91	&	0.029	&	7.62	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 8	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	97	&		&	4.13	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 9	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	6.25	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-10	&	Acetylene 	&	$^1\Sigma_u^-  (\pi \ra \pi^*)$	&	V	&	96	&		&	7.1	&	FCI/AVTZ	&	Y	\\
+10	&	Acetylene 	&	$^1\Sigma_u^-  (\pi \ra \pi^*)$	&	V	&	96	&		&	7.10	&	FCI/AVTZ	&	Y	\\
 11	&	                              	&	$^1\Delta_u  (\pi \ra \pi^*)$	&	V	&	93	&		&	7.44	&	FCI/AVTZ	&	Y	\\
 12	&	                              	&	$^3\Sigma_u^+ (\pi \ra \pi^*)$	&	V	&	99	&		&	5.53	&	FCI/AVTZ	&	Y	\\
-13	&	                              	&	$^3\Delta_u  (\pi \ra \pi^*)$	&	V	&	99	&		&	6.4	&	FCI/AVTZ	&	Y	\\
+13	&	                              	&	$^3\Delta_u  (\pi \ra \pi^*)$	&	V	&	99	&		&	6.40	&	FCI/AVTZ	&	Y	\\
 14	&	                              	&	$^3\Sigma_u^-  (\pi \ra \pi^*)$	&	V	&	98	&		&	7.08	&	FCI/AVTZ	&	Y	\\
 15	&	                              	&	$^1A_u [F] (\pi \ra \pi^*)$	&	V	&	95	&		&	3.64	&	FCI/AVTZ	&	Y	\\
 16	&		&	$^1A_2 [F] (\pi \ra \pi^*)$	&	V	&	95	&		&	3.85	&	FCI/AVTZ	&	Y	\\
-17	&	Acrolein	&	$^1A''   (n \ra \pi^*)$	&	V	&	87	&	0.	&	3.78	&	FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+17	&	Acrolein	&	$^1A''   (n \ra \pi^*)$	&	V	&	87	&	0.000	&	3.78	&	FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 18	&		&	$^1A'   (\pi \ra \pi^*)$	&	V	&	91	&	0.344	&	6.69	&	CCSDT/AVTZ	&	Y	\\
-19	&		&	$^1A''   (n \ra \pi^*)$	&	V	&	79	&	0.	&	6.72	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+19	&		&	$^1A''   (n \ra \pi^*)$	&	V	&	79	&	0.000	&	6.72	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
 20	&		&	$^1A'   (n \ra 3s)$	&	R	&	89	&	0.109	&	7.08	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-21	&		&	$^3A''   (n \ra \pi^*)$	&	V	&	97	&		&	3.51	&	FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-22	&		&	$^3A'   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.94	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-23	&		&	$^3A'    (\pi \ra \pi^*)$	&	V	&	98	&		&	6.18	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-24	&		&	$^3A''   (n \ra \pi^*)$	&	V	&	92	&		&	6.54	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
-25	&	Ammonia 	&	$^1A_2   (n \ra 3s)$	&	R	&	93	&	0.086	&	6.59	&	FCI/AVTZ	&	Y	\\
-26	&	                              	&	$^1E   (n \ra 3p)$	&	R	&	93	&	0.006	&	8.16	&	FCI/AVTZ	&	Y	\\
-27	&	                              	&	$^1A_1   (n \ra 3p)$	&	R	&	94	&	0.003	&	9.33	&	FCI/AVTZ	&	Y	\\
-28	&	                              	&	$^1A_2   (n \ra 3s)$	&	R	&	93	&	0.008	&	9.96	&	FCI/AVTZ	&	Y	\\
-29	&	                              	&	$^3A_2   (n \ra 3s)$	&	R	&	98	&		&	6.31	&	FCI/AVTZ	&	Y	\\
-30	&	Aza-naphthalene	&	$^1B_{3g} (n \ra \pi^*)$	&	V	&	88	&		&	3.14	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-31	&		&	$^1B_{2u} (\pi \ra \pi^*)$	&	V	&	86	&	0.19	&	4.28	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-32	&		&	$^1B_{1u} (n \ra \pi^*)$	&	V	&	88	&	---	&	4.34	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-33	&		&	$^1B_{2g}    (n \ra \pi^*)$	&	V	&	87	&		&	4.55	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-34	&		&	$^1B_{2g}    (n \ra \pi^*)$	&	V	&	84	&		&	4.89	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-35	&		&	$^1B_{1u} (n \ra \pi^*)$	&	V	&	82	&	---	&	5.24	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
-36	&		&	$^1A_u (n \ra \pi^*)$	&	V	&	83	&		&	5.34	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-37	&		&	$^1B_{3u} (\pi \ra \pi^*)$	&	V	&	88	&	0.028	&	5.68	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
-38	&		&	$^1A_g (\pi \ra \pi^*)$	&	V	&	85	&		&	5.8	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-39	&		&	$^1A_u (n \ra \pi^*)$	&	V	&	84	&		&	5.92	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-40	&		&	$^1A_g (n \ra 3s)$	&	R	&	90	&		&	6.5	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-41	&		&	$^3B_{3g}    (n \ra \pi^*)$	&	V	&	96	&		&	2.82	&	CC3/AVTZ	&	N	\\
-42	&		&	$^3B_{2u} (\pi \ra \pi^*)$	&	V	&	97	&		&	3.67	&	CC3/AVTZ	&	N	\\
-43	&		&	$^3B_{3u} (\pi \ra \pi^*)$	&	V	&	97	&		&	3.75	&	CC3/AVTZ	&	N	\\
-44	&		&	$^3B_{1u} (n \ra \pi^*)$	&	V	&	97	&		&	3.77	&	CC3/AVTZ	&	N	\\
-45	&		&	$^3B_{2g} (n \ra \pi^*)$	&	V	&	48	&		&	4.34	&	CC3/AVTZ	&	N	\\
-46	&		&	$^3B_{2g} (n \ra \pi^*)$	&	V	&	95	&		&	4.61	&	CC3/AVTZ	&	N	\\
-47	&		&	$^3B_{3u} (\pi \ra \pi^*)$	&	V	&	96	&		&	4.75	&	CC3/AVTZ	&	N	\\
-48	&		&	$^3A_u (n \ra \pi^*)$	&	V	&	96	&		&	4.87	&	CC3/AVTZ	&	N	\\
-49	&	Benzene	&	$^1B_{2u}    (\pi \ra \pi^*)$	&	V	&	86	&		&	5.06	&	CCSDT/AVTZ	&	Y	\\
-50	&		&	$^1B_{1u}    (\pi \ra \pi^*)$	&	V	&	92	&		&	6.45	&	CCSDT/AVTZ	&	Y	\\
-51	&		&	$^1E_{1g}    (\pi \ra 3s)$	&	R	&	92	&		&	6.52	&	CCSDT/AVTZ	&	Y	\\
-52	&		&	$^1A_{2u}     (\pi \ra 3p)$	&	R	&	93	&	0.066	&	7.08	&	CCSDT/AVTZ	&	Y	\\
-53	&		&	$^1E_{2u}     (\pi \ra 3p)$	&	R	&	92	&		&	7.15	&	CCSDT/AVTZ	&	Y	\\
-54	&		&	$^3B_{1u}    (\pi \ra \pi^*)$	&	V	&	98	&		&	4.16	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-55	&		&	$^3E_{1u}   (\pi \ra \pi^*)$	&	V	&	97	&		&	4.85	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-56	&		&	$^3B_{2u}    (\pi \ra \pi^*)$	&	V	&	98	&		&	5.81	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-57	&	Benzoquinone	&	$^1B_{1g}    (n \ra \pi^*)$	&	V	&	85	&		&	2.82	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-58	&		&	$^1A_u (n \ra \pi^*)$	&	V	&	84	&		&	2.96	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-59	&		&	$^1A_g (\text{double})$	&	V	&	0	&		&	4.57	&	NEVPT2/AVTZ	&	N	\\
-60	&		&	$^1B_{3g}    (\pi \ra \pi^*)$	&	V	&	88	&		&	4.58	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
-61	&		&	$^1B_{1u}    (\pi \ra \pi^*)$	&	V	&	88	&	0.471	&	5.62	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
-62	&		&	$^1B_{3u}    (n \ra \pi^*)$	&	V	&	79	&	0.001	&	5.79	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
-63	&		&	$^1B_{2g}    (n \ra \pi^*)$	&	V	&	76	&		&	5.95	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-64	&		&	$^1A_u (n \ra \pi^*)$	&	V	&	74	&		&	6.35	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
-65	&		&	$^1B_{1g}    (n \ra \pi^*)$	&	V	&	83	&		&	6.38	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
-66	&		&	$^1B_{2g}    (n \ra \pi^*)$	&	V	&	86	&		&	7.22	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-67	&		&	$^3B_{1g}    (n \ra \pi^*)$	&	V	&	96	&		&	2.58	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-68	&		&	$^3A_u (n \ra \pi^*)$	&	V	&	95	&		&	2.72	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-69	&		&	$^3B_{1u}    (\pi \ra \pi^*)$	&	V	&	97	&		&	3.12	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-70	&		&	$^3B_{3g}    (\pi \ra \pi^*)$	&	V	&	97	&		&	3.46	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-71	&	Butadiene	&	$^1B_u    (\pi \ra \pi^*)$	&	V	&	93	&	0.664	&	6.22	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-72	&		&	$^1B_g   (\pi \ra 3s)$	&	R	&	94	&		&	6.33	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-73	&		&	$^1A_g    (\pi \ra \pi^*)$	&	V	&	75	&		&	6.5	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-74	&		&	$^1A_u   (\pi \ra 3p)$	&	R	&	94	&	0.001	&	6.64	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-75	&		&	$^1A_u   (\pi \ra 3p)$	&	R	&	94	&	0.049	&	6.8	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-76	&		&	$^1B_u   (\pi \ra 3p)$	&	R	&	93	&	0.055	&	7.68	&	CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-77	&		&	$^3B_u   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.36	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-78	&		&	$^3A_g   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.2	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-79	&		&	$^3B_g   (\pi \ra 3s)$	&	R	&	97	&		&	6.29	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-80	&	Carbon monoxide 	&	$^1\Pi   (n \ra \pi^*)$	&	V	&	93	&	0.168	&	8.49	&	FCI/AVTZ	&	Y	\\
-81	&	                              	&	$^1\Sigma^-   (\pi \ra \pi^*)$	&	V	&	93	&		&	9.92	&	FCI/AVTZ	&	Y	\\
-82	&	                              	&	$^1\Delta   (\pi \ra \pi^*)$	&	V	&	91	&		&	10.1	&	FCI/AVTZ	&	Y	\\
-83	&	                              	&	$^1\Sigma^+   ()$	&	R	&	91	&	0.003	&	10.9	&	FCI/AVTZ	&	Y	\\
-84	&	                              	&	$^1\Sigma^+   ()$	&	R	&	92	&	0.2	&	11.5	&	FCI/AVTZ	&	Y	\\
-85	&	                              	&	$^1\Pi   ()$	&	R	&	92	&	0.106	&	11.7	&	FCI/AVTZ	&	Y	\\
-86	&	                              	&	$^3\Pi   (n \ra \pi^*)$	&	V	&	98	&		&	6.28	&	FCI/AVTZ	&	Y	\\
-87	&	                              	&	$^3\Sigma^+   (\pi \ra \pi^*)$	&	V	&	98	&		&	8.45	&	FCI/AVTZ	&	Y	\\
-88	&	                              	&	$^3\Delta (\pi \ra \pi^*)$	&	V	&	98	&		&	9.27	&	FCI/AVTZ	&	Y	\\
-89	&	                              	&	$^3\Sigma^-   (\pi \ra \pi^*)$	&	V	&	97	&		&	9.8	&	FCI/AVTZ	&	Y	\\
-90	&	                              	&	$^3\Sigma^+   ()$	&	R	&	98	&		&	10.5	&	FCI/AVTZ	&	Y	\\
-91	&	Carbonylfluoride	&	$^1A_2 (n \ra \pi^*)$	&	V	&	91	&		&	7.31	&	FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-92	&		&	$^3A_2 (n \ra \pi^*)$	&	V	&	97	&		&	7.06	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-93	&	CCl2	&	$^1B_1 (\si \ra \pi)$	&	V	&	93	&	0.002	&	2.59	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-94	&		&	$^1A_2 ()$	&	V	&	88	&		&	4.4	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-95	&		&	$^3B_1 (\si \ra \pi)$	&	V	&	98	&		&	1.22	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-96	&		&	$^3A_2 ()$	&	V	&	96	&		&	4.31	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-97	&	CClF	&	$^1A" (\si \ra \pi)$	&	V	&	93	&	0.007	&	3.57	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-98	&	CF2	&	$^1B_1 (\si \ra \pi)$	&	V	&	94	&	0.034	&	5.09	&	FCI/AVTZ	&	Y	\\
-99	&		&	$^3B_1 (\si \ra \pi)$	&	V	&	99	&		&	2.77	&	FCI/AVTZ	&	Y	\\
-100	&	Cyanoacetylene	&	$^1\Sigma^-   (\pi \ra \pi^*)$	&	V	&	94	&		&	5.8	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-101	&		&	$^1\Delta   (\pi \ra \pi^*)$	&	V	&	94	&		&	6.07	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-102	&		&	$^3\Sigma^+  (\pi \ra \pi^*)$	&	V	&	98	&		&	4.44	&	CCSDT/AVTZ	&	Y	\\
-103	&		&	$^3\Delta   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.21	&	CCSDT/AVTZ	&	Y	\\
-104	&		&	$^1A'' [F] (\pi \ra \pi^*)$	&	V	&	93	&	0.004	&	3.54	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-105	&	Cyanoformaldehyde	&	$^1A''   (n \ra \pi^*)$	&	V	&	89	&	0.001	&	3.81	&	CCSDT/AVTZ	&	Y	\\
-106	&		&	$^1A''  (\pi \ra \pi^*)$	&	V	&	91	&	0.	&	6.46	&	CCSDT/AVTZ	&	Y	\\
-107	&		&	$^3A''   (n \ra \pi^*)$	&	V	&	97	&		&	3.44	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-108	&		&	$^3A'    (\pi \ra \pi^*)$	&	V	&	98	&		&	5.01	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-109	&	Cyanogen	&	$ ^1\Sigma_u^-   (\pi \ra \pi^*)$	&	V	&	94	&		&	6.39	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-110	&		&	$ ^1\Delta_u   (\pi \ra \pi^*)$	&	V	&	93	&		&	6.66	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-111	&		&	$ ^3\Sigma_u^+  (\pi \ra \pi^*)$	&	V	&	98	&		&	4.91	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-112	&		&	$ ^1\Sigma_u^-  [F] (\pi \ra \pi^*)$	&	V	&	93	&		&	5.05	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-113	&	Cyclopentadiene	&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	93	&	0.084	&	5.56	&	CCSDT/AVTZ	&	Y	\\
-114	&		&	$^1A_2   (\pi \ra 3s)$	&	R	&	94	&		&	5.78	&	CCSDT/AVTZ	&	Y	\\
-115	&		&	$^1B_1    (\pi \ra 3p)$	&	R	&	94	&	0.037	&	6.41	&	CCSDT/AVTZ	&	Y	\\
-116	&		&	$^1A_2    (\pi \ra 3p)$	&	R	&	93	&		&	6.46	&	CCSDT/AVTZ	&	Y	\\
-117	&		&	$^1B_2    (\pi \ra 3p)$	&	R	&	94	&	0.046	&	6.56	&	CCSDT/AVTZ	&	Y	\\
-118	&		&	$^1A_1 (\pi \ra \pi^*)$	&	V	&	78	&	0.01	&	6.52	&	CCSDT/AVTZ	&	N	\\
-119	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.31	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-120	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.11	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-121	&		&	$^3A_2   (\pi \ra 3s)$	&	R	&	97	&		&	5.73	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-122	&		&	$^3B_1   (\pi \ra 3p)$	&	R	&	97	&		&	6.36	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-123	&	Cyclopentadienone	&	$^1A_2 (n \ra \pi^*)$	&	V	&	88	&		&	2.94	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-124	&		&	$^1B_2 (\pi \ra \pi^*)$	&	V	&	91	&	0.004	&	3.58	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-125	&		&	$^1B_1 (\text{double})$	&	V	&	3	&	0.	&	5.02	&	NEVPT2/AVTZ	&	N	\\
-126	&		&	$^1A_1 (\text{double})$	&	V	&	49	&	0.131	&	6.	&	NEVPT2/AVTZ	&	N	\\
-127	&		&	$^1A_1 (\pi \ra \pi^*)$	&	V	&	73	&	0.09	&	6.09	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
-128	&		&	$^3B_2 (\pi \ra \pi^*)$	&	V	&	98	&		&	2.29	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-129	&		&	$^3A_2 (n \ra \pi^*)$	&	V	&	96	&		&	2.65	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-130	&		&	$^3A_1 (\pi \ra \pi^*)$	&	V	&	98	&		&	4.19	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-131	&		&	$^3B_1 (\text{double})$	&	V	&	10	&		&	4.91	&	NEVPT2/AVTZ	&	N	\\
-132	&	Cyclopentadienethione	&	$^1A_2 (n \ra \pi^*)$	&	V	&	87	&		&	1.7	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-133	&		&	$^1B_2 (\pi \ra \pi^*)$	&	V	&	85	&	0.	&	2.63	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-134	&		&	$^1B_1 (\text{double})$	&	V	&	1	&	0.	&	3.16	&	NEVPT2/AVTZ	&	N	\\
-135	&		&	$^1A_1 (\pi \ra \pi^*)$	&	V	&	89	&	0.378	&	4.96	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-136	&		&	$^1A_1 (\text{double})$	&	V	&	51	&	0.003	&	5.43	&	NEVPT2/AVTZ	&	N	\\
-137	&		&	$^3A_2 (n \ra \pi^*)$	&	V	&	97	&		&	1.47	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-138	&		&	$^3B_2 (\pi \ra \pi^*)$	&	V	&	97	&		&	1.88	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-139	&		&	$^3A_1 (\pi \ra \pi^*)$	&	V	&	98	&		&	2.51	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-140	&		&	$^3B_1 (\text{double})$	&	V	&	4	&		&	3.13	&	NEVPT2/AVTZ	&	N	\\
-141	&	Cyclopropene 	&	$^1B_1   (\si \ra \pi)$	&	V	&	92	&	0.001	&	6.68	&	CCSDT/AVTZ	&	Y	\\
-142	&	                              	&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	95	&	0.071	&	6.79	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-143	&	                              	&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.38	&	FCI/AVTZ	&	Y	\\
-144	&	                              	&	$^3B_1   (\si \ra \pi)$	&	V	&	98	&		&	6.45	&	FCI/AVTZ	&	Y	\\
-145	&	Cyclopropenone	&	$^1B_1   (n \ra \pi^*)$	&	V	&	87	&	0.	&	4.26	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-146	&		&	$^1A_2   (n \ra \pi^*)$	&	V	&	91	&		&	5.55	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-147	&		&	$^1B_2    (n \ra 3s)$	&	R	&	90	&	0.003	&	6.34	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-148	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	86	&	0.047	&	6.54	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-149	&		&	$^1B_2    (n \ra 3p)$	&	R	&	91	&	0.018	&	6.98	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-150	&		&	$^1A_1   (n \ra 3p)$	&	R	&	91	&	0.003	&	7.02	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-151	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	90	&	0.32	&	8.28	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-152	&		&	$^3B_1   (n \ra \pi^*)$	&	V	&	96	&		&	3.93	&	CCSDT/AVTZ	&	Y	\\
-153	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	97	&		&	4.88	&	CCSDT/AVTZ	&	Y	\\
-154	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	97	&		&	5.35	&	CCSDT/AVTZ	&	Y	\\
-155	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	6.79	&	CCSDT/AVTZ	&	Y	\\
-156	&	Cyclopropenethione	&	$^1A_2   (n \ra \pi^*)$	&	V	&	89	&		&	3.41	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-157	&		&	$^1B_1    (n \ra \pi^*)$	&	V	&	84	&	0.	&	3.45	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-158	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	83	&	0.007	&	4.6	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-159	&		&	$^1B_2    (n \ra 3s)$	&	R	&	91	&	0.048	&	5.34	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-160	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	89	&	0.228	&	5.46	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-161	&		&	$^1B_2   (n \ra 3p)$	&	R	&	91	&	0.084	&	5.92	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-162	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	97	&		&	3.28	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-163	&		&	$^3B_1   (n \ra \pi^*)$	&	V	&	94	&		&	3.32	&	CCSDT/AVTZ	&	Y	\\
-164	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	96	&		&	4.01	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-165	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.01	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-166	&	Diacetylene	&	$^1\Sigma_u^-   (\pi \ra \pi^*)$	&	V	&	94	&		&	5.33	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-167	&		&	$^1\Delta_u   (\pi \ra \pi^*)$	&	V	&	94	&		&	5.61	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-168	&		&	$^3\Sigma_u^+   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.1	&	CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-169	&		&	$^3\Delta_u   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.78	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-170	&	Diazirine	&	$^1B_1    (n \ra \pi^*)$	&	V	&	92	&	0.002	&	4.09	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-171	&		&	$^1B_2    (\si \ra \pi)$	&	V	&	90	&		&	7.27	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-172	&		&	$^1A_2   (n \ra 3s)$	&	R	&	93	&	0.	&	7.44	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-173	&		&	$^1A_1   (n \ra 3p)$	&	R	&	93	&	0.132	&	8.03	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-174	&		&	$^3B_1   (n \ra \pi^*)$	&	V	&	98	&		&	3.49	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-175	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.06	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-176	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	98	&		&	6.12	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-177	&		&	$^3A_1   (n \ra 3p)$	&	R	&	98	&		&	6.81	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-178	&	Diazomethane 	&	$^1A_2   (\pi \ra \pi^*)$	&	V	&	90	&		&	3.14	&	FCI/AVTZ	&	Y	\\
-179	&	                              	&	$^1B_1   (\pi \ra 3s)$	&	R	&	93	&	0.016	&	5.54	&	FCI/AVTZ	&	Y	\\
-180	&	                              	&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	91	&	0.234	&	5.9	&	FCI/AVTZ	&	Y	\\
-181	&	                              	&	$^3A_2   (\pi \ra \pi^*)$	&	V	&	97	&		&	2.79	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-182	&	                              	&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.05	&	FCI/AVTZ	&	Y	\\
-183	&	                              	&	$^3B_1   (p3s )$	&	R	&	98	&		&	5.35	&	FCI/AVTZ	&	Y	\\
-184	&	                              	&	$^3A_1   (\pi \ra 3p)$	&	R	&	98	&		&	6.82	&	FCI/AVTZ	&	Y	\\
-185	&	                              	&	$^1A'' [F] (\pi \ra \pi^*)$	&	V	&	87	&	0.	&	0.71	&	FCI/AVTZ	&	Y	\\
-186	&	Difluorodiazirine	&	$^1B_1 (n \ra \pi^*)$	&	V	&	93	&	0.002	&	3.74	&	CCSDT/AVTZ	&	Y	\\
-187	&		&	$^1A_2 (\pi \ra \pi^*)$	&	V	&	91	&		&	7.	&	CCSDT/AVTZ	&	Y	\\
-188	&		&	$^1B_2 (\pi \ra \pi^*)$	&	V	&	93	&	0.026	&	8.52	&	CCSDT/AVTZ	&	Y	\\
-189	&		&	$^3B_1 (n \ra \pi^*)$	&	V	&	98	&		&	3.03	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-190	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.44	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-191	&		&	$^3A_2 (\pi \ra \pi^*)$	&	V	&	98	&		&	5.8	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-192	&	Dinitrogen 	&	$^1\Pi_g    (n \ra \pi^*)$	&	V	&	92	&		&	9.34	&	FCI/AVTZ	&	Y	\\
-193	&	                              	&	$^1\Sigma_u^- (\pi \ra \pi^*)$	&	V	&	97	&		&	9.88	&	FCI/AVTZ	&	Y	\\
-194	&	                              	&	$^1\Delta_u   (\pi \ra \pi^*)$	&	V	&	95	&	0.	&	10.3	&	FCI/AVTZ	&	Y	\\
-195	&	                              	&	$^1\Sigma_g^+ ()$	&	R	&	92	&		&	13.	&	FCI/AVTZ	&	Y	\\
-196	&	                              	&	$^1\Pi_u    ()$	&	R	&	82	&	0.458	&	13.	&	FCI/AVTZ	&	Y	\\
-197	&	                              	&	$^1\Sigma_u^+ ()$	&	R	&	92	&	0.296	&	13.1	&	FCI/AVTZ	&	Y	\\
-198	&	                              	&	$^1\Pi_u   ()$	&	R	&	87	&	0.	&	13.5	&	FCI/AVTZ	&	Y	\\
-199	&	                              	&	$^3\Sigma_u^+  (\pi \ra \pi^*)$	&	V	&	99	&		&	7.7	&	FCI/AVTZ	&	Y	\\
-200	&	                              	&	$^3\Pi_g   (n \ra \pi^*)$	&	V	&	98	&		&	8.01	&	FCI/AVTZ	&	Y	\\
-201	&	                              	&	$^3\Delta_u   (\pi \ra \pi^*)$	&	V	&	99	&		&	8.87	&	FCI/AVTZ	&	Y	\\
-202	&	                              	&	$^3\Sigma_u^-  (\pi \ra \pi^*)$	&	V	&	98	&		&	9.66	&	FCI/AVTZ	&	Y	\\
-203	&	Ethylene 	&	$^1B_{3u}    (p3s )$	&	R	&	95	&	0.078	&	7.39	&	FCI/AVTZ	&	Y	\\
-204	&	                              	&	$^1B_{1u}    (\pi \ra \pi^*)$	&	V	&	95	&	0.346	&	7.93	&	FCI/AVTZ	&	Y	\\
-205	&	                              	&	$^1B_{1g}    (\pi \ra 3p)$	&	R	&	95	&		&	8.08	&	FCI/AVTZ	&	Y	\\
-206	&	                              	&	$^3B_{1u}    (\pi \ra \pi^*)$	&	V	&	99	&		&	4.54	&	FCI/AVTZ	&	Y	\\
-207	&	                              	&	$^3B_{3u}    (p3s )$	&	R	&	98	&		&	7.23	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-208	&	                              	&	$^3B_{1g}    (\pi \ra 3p)$	&	R	&	98	&		&	7.98	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-209	&	Formaldehyde 	&	$^1A_2   (n \ra \pi^*)$	&	V	&	91	&		&	3.98	&	FCI/AVTZ	&	Y	\\
-210	&	                              	&	$^1B_2   (n \ra 3s)$	&	R	&	91	&	0.021	&	7.23	&	FCI/AVTZ	&	Y	\\
-211	&	                              	&	$^1B_2   (n \ra 3p)$	&	R	&	92	&	0.037	&	8.13	&	FCI/AVTZ	&	Y	\\
-212	&	                              	&	$^1A_1   (n \ra 3p)$	&	R	&	91	&	0.052	&	8.23	&	FCI/AVTZ	&	Y	\\
-213	&	                              	&	$^1A_2   (n \ra 3p)$	&	R	&	91	&		&	8.67	&	FCI/AVTZ	&	Y	\\
-214	&	                              	&	$^1B_1   ()$	&	V	&	90	&	0.001	&	9.22	&	FCI/AVTZ	&	Y	\\
-215	&	                              	&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	90	&	0.135	&	9.43	&	FCI/AVTZ	&	Y	\\
-216	&	                              	&	$^3A_2   (n \ra \pi^*)$	&	V	&	98	&		&	3.58	&	FCI/AVTZ	&	Y	\\
-217	&	                              	&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	99	&		&	6.06	&	FCI/AVTZ	&	Y	\\
-218	&	                              	&	$^3B_2   (n \ra 3s)$	&	R	&	97	&		&	7.06	&	FCI/AVTZ	&	Y	\\
-219	&	                              	&	$^3B_2   (n \ra 3p)$	&	R	&	97	&		&	7.94	&	FCI/AVTZ	&	Y	\\
-220	&	                              	&	$^3A_1   (n \ra 3p)$	&	R	&	97	&		&	8.1	&	FCI/AVTZ	&	Y	\\
-221	&	                              	&	$^3B_1   ()$	&	R	&	97	&		&	8.42	&	FCI/AVTZ	&	Y	\\
-222	&	                              	&	$^1A^" [F] (n \ra \pi^*)$	&	V	&	87	&	0.	&	2.8	&	FCI/AVTZ	&	Y	\\
-223	&	Formamide 	&	$^1A''   (n \ra \pi^*)$	&	V	&	90	&	0.	&	5.65	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-224	&		&	$^1A'    (n \ra 3s)$	&	R	&	88	&	0.001	&	6.77	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	N	\\
-225	&		&	$^1A'    (n \ra 3p)$	&	R	&	89	&	0.111	&	7.38	&	CCSDT/AVTZ	&	N	\\
-226	&		&	$^1A'    (\pi \ra \pi^*)$	&	V	&	89	&	0.251	&	7.63	&	FCI/AVTZ	&	N	\\
-227	&	                              	&	$^3A''   (n \ra \pi^*)$	&	V	&	97	&		&	5.38	&	FCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ]	&	Y	\\
-228	&	                              	&	$^3A'   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.81	&	FCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ]	&	Y	\\
-229	&	Formylfluoride	&	$^1A''    (n \ra \pi^*)$	&	V	&	91	&		&	5.96	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-230	&		&	$^3A" (n \ra \pi^*)$	&	V	&	98	&	0.001	&	5.63	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-231	&	Furan	&	$^1A_2   (\pi \ra 3s)$	&	R	&	93	&		&	6.09	&	CCSDT/AVTZ	&	Y	\\
-232	&		&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	93	&	0.163	&	6.37	&	CCSDT/AVTZ	&	Y	\\
-233	&		&	$^1A_1    (\pi \ra \pi^*)$	&	V	&	92	&	0.	&	6.56	&	CCSDT/AVTZ	&	Y	\\
-234	&		&	$^1B_1    (\pi \ra 3p)$	&	R	&	93	&	0.038	&	6.64	&	CCSDT/AVTZ	&	Y	\\
-235	&		&	$^1A_2    (\pi \ra 3p)$	&	R	&	93	&		&	6.81	&	CCSDT/AVTZ	&	Y	\\
-236	&		&	$^1B_2   (\pi \ra 3p)$	&	R	&	93	&	0.007	&	7.24	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-237	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.2	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-238	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.46	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-239	&		&	$^3A_2   (\pi \ra 3s)$	&	R	&	97	&		&	6.02	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-240	&		&	$^3B_1   (\pi \ra 3p)$	&	R	&	97	&		&	6.59	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-241	&	Glyoxal	&	$^1A_u   (n \ra \pi^*)$	&	V	&	91	&	0.	&	2.88	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-242	&		&	$^1B_g   (n \ra \pi^*)$	&	V	&	88	&		&	4.24	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-243	&		&	$^1A_g (\text{double})$	&	V	&	0	&	0.	&	5.61	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-244	&		&	$^1B_g    (n \ra \pi^*)$	&	V	&	83	&		&	6.57	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-245	&		&	$^1B_u    (n \ra 3p)$	&	R	&	91	&	0.095	&	7.71	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-246	&		&	$^3A_u   (n \ra \pi^*)$	&	V	&	97	&		&	2.49	&	CCSDT/AVTZ	&	Y	\\
-247	&		&	$^3B_g   (n \ra \pi^*)$	&	V	&	97	&		&	3.89	&	CCSDT/AVTZ	&	Y	\\
-248	&		&	$^3B_u   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.15	&	CCSDT/AVTZ	&	Y	\\
-249	&		&	$^3A_g   (\pi \ra \pi^*)$	&	V	&	98	&		&	6.3	&	CCSDT/AVTZ	&	Y	\\
-250	&	HCCl	&	$^1A" (\si \ra \pi)$	&	V	&	94	&	0.003	&	1.98	&	FCI/AVTZ	&	Y	\\
-251	&	HCF	&	$^1A" (\si \ra \pi)$	&	V	&	95	&	0.006	&	2.49	&	FCI/AVTZ	&	Y	\\
-252	&	HCP	&	$^1\Sigma^-   (\pi \ra \pi^*)$	&	V	&	94	&		&	4.84	&	FCI/AVTZ	&	Y	\\
-253	&		&	$^1\Delta (\pi \ra \pi^*)$	&	V	&	94	&		&	5.15	&	FCI/AVTZ	&	Y	\\
-254	&		&	$^3\Sigma^+   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.47	&	FCI/AVTZ	&	Y	\\
-255	&		&	$^3\Delta (\pi \ra \pi^*)$	&	V	&	98	&		&	4.22	&	FCI/AVTZ	&	Y	\\
-256	&	Hexatriene	&	$^1B_u    (\pi \ra \pi^*)$	&	V	&	92	&	1.115	&	5.37	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-257	&		&	$^1A_g  (\pi \ra \pi^*)$	&	V	&	65	&		&	5.62	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
-258	&		&	$^1A_u    (\pi \ra 3s)$	&	R	&	93	&	0.009	&	5.79	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-259	&		&	$^1B_g  (\pi \ra 3p)$	&	R	&	93	&		&	5.94	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-260	&		&	$^3B_u    (\pi \ra \pi^*)$	&	V	&	97	&		&	2.73	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-261	&		&	$^3A_g  (\pi \ra \pi^*)$	&	V	&	98	&		&	4.36	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-262	&	HPO	&	$^1A''  (n \ra \pi^*)$	&	V	&	90	&	0.003	&	2.47	&	FCI/AVTZ	&	Y	\\
-263	&	HPS	&	$^1A''  (n \ra \pi^*)$	&	V	&	90	&	0.001	&	1.59	&	FCI/AVTZ	&	Y	\\
-264	&	HSiF	&	$^1A''  (\si \ra \pi)$	&	V	&	93	&	0.024	&	3.05	&	FCI/AVTZ	&	Y	\\
-265	&	Hydrogen chloride 	&	$^1\Pi   (CT)$	&	CT	&	94	&	0.056	&	7.84	&	FCI/AVTZ	&	Y	\\
-266	&	Hydrogen sulfide  	&	$^1A_2   (n \ra 3p)$	&	R	&	94	&		&	6.18	&	FCI/AVTZ	&	Y	\\
-267	&	                              	&	$^1B_1   (n \ra 3p)$	&	R	&	94	&	0.063	&	6.24	&	FCI/AVTZ	&	Y	\\
-268	&	                              	&	$^3A_2   (n \ra 3p)$	&	R	&	98	&		&	5.81	&	FCI/AVTZ	&	Y	\\
-269	&	                              	&	$^3B_1   (n \ra 3p)$	&	R	&	98	&		&	5.88	&	FCI/AVTZ	&	Y	\\
-270	&	Imidazole	&	$^1A''   (\pi \ra 3s)$	&	R	&	93	&	0.001	&	5.71	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-271	&		&	$^1A'   (\pi \ra \pi^*)$	&	V	&	89	&	0.124	&	6.41	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-272	&		&	$^1A''   (n \ra \pi^*)$	&	V	&	93	&	0.028	&	6.5	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-273	&		&	$^1A'   (\pi \ra 3p)$	&	R	&	88	&	0.035	&	6.83	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
-274	&		&	$^3A'   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.73	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-275	&		&	$^3A''   (\pi \ra 3s)$	&	R	&	97	&		&	5.66	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-276	&		&	$^3A'   (\pi \ra \pi^*)$	&	V	&	97	&		&	5.74	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-277	&		&	$^3A''   (n \ra \pi^*)$	&	V	&	97	&		&	6.31	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-278	&	Isobutene	&	$^1B_1   (\pi \ra 3s)$	&	R	&	94	&	0.006	&	6.46	&	CCSDT/AVTZ	&	Y	\\
-279	&		&	$^1A_1   (\pi \ra 3p)$	&	R	&	94	&	0.228	&	7.01	&	CCSDT/AVTZ	&	Y	\\
-280	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.53	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-281	&	Ketene 	&	$^1A_2   (\pi \ra \pi^*)$	&	V	&	91	&		&	3.86	&	FCI/AVTZ	&	Y	\\
-282	&	                              	&	$^1B_1   (n \ra 3s)$	&	R	&	93	&	0.035	&	6.01	&	FCI/AVTZ	&	Y	\\
-283	&		&	$^1A_1 (\pi \ra \pi^*)$	&	V	&	92	&	0.154	&	7.25	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-284	&	                              	&	$^1A_2   (\pi \ra 3p)$	&	R	&	94	&		&	7.18	&	FCI/AVTZ	&	Y	\\
-285	&	                              	&	$^3A_2   (n \ra \pi^*)$	&	V	&	91	&		&	3.77	&	FCI/AVTZ	&	Y	\\
-286	&	                              	&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.61	&	FCI/AVTZ	&	Y	\\
-287	&	                              	&	$^3B_1   (n \ra 3p)$	&	R	&	98	&		&	5.79	&	FCI/AVTZ	&	Y	\\
-288	&	                              	&	$^3A_2   (\pi \ra 3p)$	&	R	&	94	&		&	7.12	&	FCI/AVTZ	&	Y	\\
-289	&	                              	&	$^1A^" [F]  (\pi \ra \pi^*)$	&	V	&	87	&	0.	&	1.	&	FCI/AVTZ	&	Y	\\
-290	&	Maleimide	&	$^1B_1    (n \ra \pi^*)$	&	V	&	87	&	0.	&	3.8	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-291	&		&	$^1A_2 (n \ra \pi^*)$	&	V	&	85	&		&	4.52	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-292	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	88	&	0.025	&	4.89	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-293	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	89	&	0.373	&	6.21	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-294	&		&	$^1B_2    (n \ra 3s)$	&	R	&	89	&	0.034	&	7.2	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-295	&		&	$^3B_1    (n \ra \pi^*)$	&	V	&	96	&		&	3.57	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-296	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.74	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-297	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	96	&		&	4.24	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-298	&		&	$^3A_2 (n \ra \pi^*)$	&	V	&	96	&		&	4.32	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-299	&	Methanimine 	&	$^1A^"   (n \ra \pi^*)$	&	V	&	90	&	0.003	&	5.23	&	FCI/AVTZ	&	Y	\\
-300	&	                              	&	$^3A^"   (n \ra \pi^*)$	&	V	&	98	&		&	4.65	&	FCI/AVTZ	&	Y	\\
-301	&	Methylenecyclopropene	&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	85	&	0.011	&	4.28	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-302	&		&	$^1B_1   (\pi \ra 3s)$	&	R	&	93	&	0.005	&	5.44	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-303	&		&	$^1A_2   (\pi \ra 3p)$	&	R	&	93	&		&	5.96	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-304	&		&	$^1A_1  (\pi \ra \pi^*)$	&	V	&	92	&	0.224	&	6.12	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	N	\\
-305	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	97	&		&	3.49	&	CCSDT/AVTZ	&	Y	\\
-306	&		&	$^3A_1  (\pi \ra \pi^*)$	&	V	&	98	&		&	4.74	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-307	&	Naphthalene	&	$^1B_{3u}    (\pi \ra \pi^*)$	&	V	&	85	&	0.	&	4.27	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-308	&		&	$^1B_{2u}    (\pi \ra \pi^*)$	&	V	&	90	&	0.067	&	4.9	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-309	&		&	$^1A_u (\pi \ra 3s)$	&	R	&	92	&		&	5.65	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-310	&		&	$^1B_{1g}    (\pi \ra \pi^*)$	&	V	&	84	&		&	5.84	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-311	&		&	$^1A_g (\pi \ra \pi^*)$	&	V	&	83	&		&	5.89	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
-312	&		&	$^1B_{3g}    (\pi \ra 3p)$	&	R	&	92	&		&	6.07	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-313	&		&	$^1B_{2g}    (\pi \ra 3p)$	&	R	&	92	&		&	6.09	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-314	&		&	$^1B_{3u}    (\pi \ra \pi^*)$	&	V	&	90	&	---	&	6.19	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
-315	&		&	$^1B_{1u}    (\pi \ra 3s)$	&	R	&	91	&	---	&	6.33	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-316	&		&	$^1B_{2u}    (\pi \ra \pi^*)$	&	V	&	90	&	---	&	6.42	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-317	&		&	$^1B_{1g}    (\pi \ra \pi^*)$	&	V	&	87	&		&	6.48	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-318	&		&	$^1A_g (\pi \ra \pi^*)$	&	V	&	71	&		&	6.87	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-319	&		&	$^3B_{2u}    (\pi \ra \pi^*)$	&	V	&	97	&		&	3.17	&	CC3/AVTZ	&	N	\\
-320	&		&	$^3B_{3u}    (\pi \ra \pi^*)$	&	V	&	96	&		&	4.16	&	CC3/AVTZ	&	N	\\
-321	&		&	$^3B_{1g}    (\pi \ra \pi^*)$	&	V	&	97	&		&	4.48	&	CC3/AVTZ	&	N	\\
-322	&		&	$^3B_{2u}    (\pi \ra \pi^*)$	&	V	&	96	&		&	4.64	&	CC3/AVTZ	&	N	\\
-323	&		&	$^3B_{3u}    (\pi \ra \pi^*)$	&	V	&	97	&		&	4.95	&	CC3/AVTZ	&	N	\\
-324	&		&	$^3A_g (\pi \ra \pi^*)$	&	V	&	97	&		&	5.49	&	CC3/AVTZ	&	N	\\
-325	&		&	$^3B_{1g}    (\pi \ra \pi^*)$	&	V	&	95	&		&	6.17	&	CC3/AVTZ	&	N	\\
-326	&		&	$^3A_g (\pi \ra \pi^*)$	&	V	&	95	&		&	6.39	&	CC3/AVTZ	&	N	\\
-327	&	Nitrosomethane 	&	$^1A''    (n \ra \pi^*)$	&	V	&	93	&	0.	&	1.96	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-328	&		&	$^1A'    (\text{double})$	&	V	&	2	&	0.	&	4.72	&	FCI/AVTZ	&	Y	\\
-329	&	                              	&	$^1A'    ()$	&	R	&	90	&	0.006	&	6.4	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-330	&	                              	&	$^3A''    (n \ra \pi^*)$	&	V	&	98	&		&	1.16	&	FCI/AVTZ	&	Y	\\
-331	&	                              	&	$^3A'    (\pi \ra \pi^*)$	&	V	&	98	&		&	5.6	&	FCI/AVTZ	&	Y	\\
-332	&	                              	&	$^1A''  [F] (n \ra \pi^*)$	&	V	&	92	&	0.	&	1.67	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-333	&	Nitroxyl (HNO)	&	$^1A''    (n \ra \pi^*)$	&	V	&	93	&	0.	&	1.74	&	FCI/AVTZ	&	Y	\\
-334	&		&	$^1A'    (\text{double})$	&	V	&	0	&	0.	&	4.33	&	FCI/AVTZ	&	Y	\\
-335	&		&	$^1A'    ()$	&	R	&	92	&	0.038	&	6.27	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-336	&		&	$^3A''    (n \ra \pi^*)$	&	V	&	99	&		&	0.88	&	FCI/AVTZ	&	Y	\\
-337	&		&	$^3A'    (\pi \ra \pi^*)$	&	V	&	98	&		&	5.61	&	FCI/AVTZ	&	Y	\\
-338	&	Octatetraene	&	$^1B_u    (\pi \ra \pi^*)$	&	V	&	91	&	---	&	4.78	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-339	&		&	$^1A_g (\pi \ra \pi^*)$	&	V	&	63	&		&	4.9	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
-340	&		&	$^3B_u (\pi \ra \pi^*)$	&	V	&	97	&		&	2.36	&	CC3/AVTZ	&	N	\\
-341	&		&	$^3A_g (\pi \ra \pi^*)$	&	V	&	98	&		&	3.73	&	CC3/AVTZ	&	N	\\
-342	&	Propynal	&	$ ^1A''   (n \ra \pi^*)$	&	V	&	89	&	0.	&	3.8	&	CCSDT/AVTZ	&	Y	\\
-343	&		&	$^1A''   (\pi \ra \pi^*)$	&	V	&	92	&	0.	&	5.54	&	CCSDT/AVTZ	&	Y	\\
-344	&		&	$^3A''   (n \ra \pi^*)$	&	V	&	97	&		&	3.47	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-345	&		&	$^3A'   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.47	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-346	&	Pyrazine	&	$^1B_{3u}    (n \ra \pi^*)$	&	V	&	90	&	0.006	&	4.15	&	CCSDT/AVTZ	&	Y	\\
-347	&		&	$^1A_u    (n \ra \pi^*)$	&	V	&	88	&		&	4.98	&	CCSDT/AVTZ	&	Y	\\
-348	&		&	$^1B_{2u}    (\pi \ra \pi^*)$	&	V	&	86	&	0.078	&	5.02	&	CCSDT/AVTZ	&	Y	\\
-349	&		&	$^1B_{2g}    (n \ra \pi^*)$	&	V	&	85	&		&	5.71	&	CCSDT/AVTZ	&	Y	\\
-350	&		&	$^1A_g    (n \ra 3s)$	&	R	&	91	&		&	6.65	&	CCSDT/AVTZ	&	Y	\\
-351	&		&	$^1B_{1g}    (n \ra \pi^*)$	&	V	&	84	&		&	6.74	&	CCSDT/AVTZ	&	Y	\\
-352	&		&	$^1B_{1u}    (\pi \ra \pi^*)$	&	V	&	92	&	0.063	&	6.88	&	CCSDT/AVTZ	&	Y	\\
-353	&		&	$^1B_{1g}    (\pi \ra 3s)$	&	R	&	93	&		&	7.21	&	CCSDT/AVTZ	&	Y	\\
-354	&		&	$^1B_{2u}    (n \ra 3p)$	&	R	&	90	&	0.037	&	7.24	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-355	&		&	$^1B_{1u}    (n \ra 3p)$	&	R	&	91	&	0.128	&	7.44	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-356	&		&	$^1B_{1u}    (\pi \ra \pi^*)$	&	V	&	90	&	0.285	&	7.98	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
-357	&		&	$^3B_{3u}    (n \ra \pi^*)$	&	V	&	97	&		&	3.59	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-358	&		&	$^3B_{1u}    (\pi \ra \pi^*)$	&	V	&	98	&		&	4.35	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-359	&		&	$^3B_{2u}    (\pi \ra \pi^*)$	&	V	&	97	&		&	4.39	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-360	&		&	$^3A_u    (n \ra \pi^*)$	&	V	&	96	&		&	4.93	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-361	&		&	$^3B_{2g}    (n \ra \pi^*)$	&	V	&	97	&		&	5.08	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-362	&		&	$^3B_{1u}    (\pi \ra \pi^*)$	&	V	&	97	&		&	5.28	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-363	&	Pyridazine	&	$^1B_1   (n \ra \pi^*)$	&	V	&	89	&	0.005	&	3.83	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-364	&		&	$^1A_2   (n \ra \pi^*)$	&	V	&	86	&		&	4.37	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-365	&		&	$^1A_1  (\pi \ra \pi^*)$	&	V	&	85	&	0.016	&	5.26	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-366	&		&	$^1A_2   (n \ra \pi^*)$	&	V	&	86	&		&	5.72	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-367	&		&	$^1B_2    (n \ra 3s)$	&	R	&	88	&	0.001	&	6.17	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-368	&		&	$^1B_1   (n \ra \pi^*)$	&	V	&	87	&	0.004	&	6.37	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-369	&		&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	90	&	0.01	&	6.75	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-370	&		&	$^3B_1    (n \ra \pi^*)$	&	V	&	97	&		&	3.19	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-371	&		&	$^3A_2    (n \ra \pi^*)$	&	V	&	96	&		&	4.11	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-372	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.34	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
-373	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	97	&		&	4.82	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-374	&	Pyridine	&	$^1B_1   (n \ra \pi^*)$	&	V	&	88	&	0.004	&	4.95	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-375	&		&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	86	&	0.028	&	5.14	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-376	&		&	$^1A_2   (n \ra \pi^*)$	&	V	&	87	&		&	5.4	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-377	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	92	&	0.01	&	6.62	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-378	&		&	$^1A_1   (n \ra 3s)$	&	R	&	89	&	0.011	&	6.76	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-379	&		&	$^1A_2   (\pi \ra 3s)$	&	R	&	93	&		&	6.82	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-380	&		&	$^1B_1    (\pi \ra 3p)$	&	R	&	93	&	0.045	&	7.38	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-381	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	90	&	0.291	&	7.39	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-382	&		&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	90	&	0.319	&	7.4	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
-383	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.3	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-384	&		&	$^3B_1   (n \ra \pi^*)$	&	V	&	97	&		&	4.46	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-385	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	97	&		&	4.79	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-386	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	97	&		&	5.04	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-387	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	95	&		&	5.36	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-388	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	97	&		&	6.24	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-389	&	Pyrimidine	&	$^1B_1   (n \ra \pi^*)$	&	V	&	88	&	0.005	&	4.44	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-390	&		&	$^1A_2    (n \ra \pi^*)$	&	V	&	88	&		&	4.85	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-391	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	86	&	0.028	&	5.38	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-392	&		&	$^1A_2    (n \ra \pi^*)$	&	V	&	86	&		&	5.92	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-393	&		&	$^1B_1   (n \ra \pi^*)$	&	V	&	86	&	0.005	&	6.26	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-394	&		&	$^1B_2   (n \ra 3s)$	&	R	&	90	&	0.005	&	6.7	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-395	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	91	&	0.036	&	6.88	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-396	&		&	$^3B_1   (n \ra \pi^*)$	&	V	&	96	&		&	4.09	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-397	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.51	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
-398	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	96	&		&	4.66	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-399	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	97	&		&	4.96	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-400	&	Pyrrole	&	$^1A_2   (\pi \ra 3s)$	&	R	&	92	&		&	5.24	&	CCSDT/AVTZ	&	Y	\\
-401	&		&	$^1B_1    (\pi \ra 3p)$	&	R	&	92	&	0.015	&	6.	&	CCSDT/AVTZ	&	Y	\\
-402	&		&	$^1A_2    (\pi \ra 3p)$	&	R	&	93	&		&	6.	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-403	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	92	&	0.164	&	6.26	&	CCSDT/AVTZ	&	Y	\\
-404	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	86	&	0.001	&	6.3	&	CCSDT/AVTZ	&	Y	\\
-405	&		&	$^1B_2   (\pi \ra 3p)$	&	R	&	92	&	0.003	&	6.83	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-406	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.51	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-407	&		&	$^3A_2   (\pi \ra 3s)$	&	R	&	97	&		&	5.21	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-408	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	97	&		&	5.45	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-409	&		&	$^3B_1   (\pi \ra 3p)$	&	R	&	97	&		&	5.91	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-410	&	SiCl2	&	$^1B_1 (\si \ra \pi)$	&	V	&	92	&	0.031	&	3.91	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-411	&		&	$^3B_1 (\si \ra \pi)$	&	V	&	98	&		&	2.48	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-412	&	Silylidene	&	$^1A_2 ()$	&	R	&	92	&		&	2.11	&	FCI/AVTZ	&	Y	\\
-413	&		&	$^1B_2    ()$	&	R	&	88	&	0.033	&	3.78	&	FCI/AVTZ	&	Y	\\
-414	&	Streptocyanine-1	&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	88	&	0.347	&	7.13	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-415	&	                              	&	$^3B_2    (\pi \ra \pi^*)$	&	V	&	98	&		&	5.52	&	FCI/AVTZ	&	Y	\\
-416	&	Streptocyanine-3	&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	87	&	0.755	&	4.82	&	FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-417	&		&	$^3B_2    (\pi \ra \pi^*)$	&	V	&	98	&		&	3.44	&	FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-418	&	Streptocyanine-5	&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	85	&	1.182	&	3.64	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-419	&		&	$^3B_2    (\pi \ra \pi^*)$	&	V	&	97	&		&	2.47	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-420	&	Tetrazine	&	$^1B_{3u}    (n \ra \pi^*)$	&	V	&	89	&	0.006	&	2.47	&	CCSDT/AVTZ	&	Y	\\
-421	&		&	$^1A_u    (n \ra \pi^*)$	&	V	&	87	&		&	3.69	&	CCSDT/AVTZ	&	Y	\\
-422	&		&	$^1A_g    (\text{double})$	&	V	&	0	&		&	4.61	&	NEVPT2/AVTZ	&	N	\\
-423	&		&	$^1B_{1g}    (n \ra \pi^*)$	&	V	&	83	&		&	4.93	&	CCSDT/AVTZ	&	Y	\\
-424	&		&	$^1B_{2u}    (\pi \ra \pi^*)$	&	V	&	85	&	0.055	&	5.21	&	CCSDT/AVTZ	&	Y	\\
-425	&		&	$^1B_{2g}    (n \ra \pi^*)$	&	V	&	81	&		&	5.45	&	CCSDT/AVTZ	&	Y	\\
-426	&		&	$^1A_u    (n \ra \pi^*)$	&	V	&	87	&		&	5.53	&	CCSDT/AVTZ	&	Y	\\
-427	&		&	$^1B_{3g}    (\text{double})$	&	V	&	0	&		&	6.15	&	NEVPT2/AVTZ	&	N	\\
-428	&		&	$^1B_{2g}   (n \ra \pi^*)$	&	V	&	80	&		&	6.12	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-429	&		&	$^1B_{1g}    (n \ra \pi^*)$	&	V	&	85	&		&	6.91	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-430	&		&	$^3B_{3u}    (n \ra \pi^*)$	&	V	&	97	&		&	1.85	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-431	&		&	$^3A_u    (n \ra \pi^*)$	&	V	&	96	&		&	3.45	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-432	&		&	$^3B_{1g}    (n \ra \pi^*)$	&	V	&	97	&		&	4.2	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-433	&		&	$^1B_{1u}    (\pi \ra \pi^*)$	&	V	&	98	&		&	4.49	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
-434	&		&	$^3B_{2u}    (\pi \ra \pi^*)$	&	V	&	97	&		&	4.52	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-435	&		&	$^3B_{2g}    (n \ra \pi^*)$	&	V	&	96	&		&	5.04	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-436	&		&	$^3A_u    (n \ra \pi^*)$	&	V	&	96	&		&	5.11	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-437	&		&	$^3B_{3g}    (\text{double})$	&	V	&	5	&		&	5.51	&	NEVPT2/AVTZ	&	N	\\
-438	&		&	$^3B_{1u}    (\pi \ra \pi^*)$	&	V	&	96	&		&	5.42	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-439	&	Thioacetone	&	$^1A_2   (n \ra \pi^*)$	&	V	&	88	&		&	2.53	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-440	&		&	$^1B_2   (n \ra 3s)$	&	R	&	91	&	0.052	&	5.56	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-441	&		&	$^1A_1    (\pi \ra \pi^*)$	&	V	&	90	&	0.242	&	5.88	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-442	&		&	$^1B_2    (n \ra 3p)$	&	R	&	92	&	0.028	&	6.51	&	CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-443	&		&	$^1A_1    (n \ra 3p)$	&	R	&	91	&	0.023	&	6.61	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-444	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	97	&		&	2.33	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-445	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.45	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-446	&	Thioacrolein	&	$^1A''    (n \ra \pi^*)$	&	V	&	86	&	0.	&	2.11	&	CCSDT/AVTZ	&	Y	\\
-447	&		&	$^3A''    (n \ra \pi^*)$	&	V	&	96	&		&	1.91	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-448	&	Thioformaldehyde 	&	$^1A_2    (n \ra \pi^*)$	&	V	&	89	&		&	2.22	&	FCI/AVTZ	&	Y	\\
-449	&	                              	&	$^1B_2    (n \ra 3s)$	&	R	&	92	&	0.012	&	5.96	&	FCI/AVTZ	&	Y	\\
-450	&	                              	&	$^1A_1    (\pi \ra \pi^*)$	&	V	&	90	&	0.178	&	6.38	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-451	&	                              	&	$^3A_2    (n \ra \pi^*)$	&	V	&	97	&		&	1.94	&	FCI/AVTZ	&	Y	\\
-452	&	                              	&	$^3A_1    (\pi \ra \pi^*)$	&	V	&	98	&		&	3.43	&	FCI/AVTZ	&	Y	\\
-453	&	                              	&	$^3B_2    (n \ra 3s)$	&	R	&	97	&		&	5.72	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-454	&	                              	&	$^1A_2 [F]    (n \ra \pi^*)$	&	V	&	87	&		&	1.95	&	FCI/AVTZ	&	Y	\\
-455	&	Thiophene	&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	87	&	0.07	&	5.64	&	CCSDT/AVTZ	&	Y	\\
-456	&		&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	91	&	0.079	&	5.98	&	CCSDT/AVTZ	&	Y	\\
-457	&		&	$^1A_2   (\pi \ra 3s)$	&	R	&	92	&		&	6.14	&	CCSDT/AVTZ	&	Y	\\
-458	&		&	$^1B_1   (\pi \ra 3p)$	&	R	&	90	&	0.01	&	6.14	&	CCSDT/AVTZ	&	Y	\\
-459	&		&	$^1A_2   (\pi \ra 3p)$	&	R	&	91	&		&	6.21	&	CCSDT/AVTZ	&	Y	\\
-460	&		&	$^1B_1    (\pi \ra 3s)$	&	R	&	92	&	0.	&	6.49	&	CCSDT/AVTZ	&	Y	\\
-461	&		&	$^1B_2    (\pi \ra 3p)$	&	R	&	92	&	0.082	&	7.29	&	CCSDT/AVTZ	&	Y	\\
-462	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	86	&	0.314	&	7.31	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
-463	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.92	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-464	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	97	&		&	4.76	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-465	&		&	$^3B_1   (\pi \ra 3p)$	&	R	&	96	&		&	5.93	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-466	&		&	$^3A_2   (\pi \ra 3s)$	&	R	&	97	&		&	6.08	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-467	&	Thiopropynal	&	$^1A''    (n \ra \pi^*)$	&	V	&	87	&	0.	&	2.03	&	CCSDT/AVTZ	&	Y	\\
-468	&		&	$^3A''     (n \ra \pi^*)$	&	V	&	97	&		&	1.8	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-469	&	Triazine	&	$^1A_1''   (n \ra \pi^*)$	&	V	&	88	&		&	4.72	&	CCSDT/AVTZ	&	Y	\\
-470	&		&	$^1A_2''   (n \ra \pi^*)$	&	V	&	88	&	0.014	&	4.75	&	CCSDT/AVTZ	&	Y	\\
-471	&		&	$^1E''   (n \ra \pi^*)$	&	V	&	88	&		&	4.78	&	CCSDT/AVTZ	&	Y	\\
-472	&		&	$^1A_2'   (\pi \ra \pi^*)$	&	V	&	85	&		&	5.75	&	CCSDT/AVTZ	&	Y	\\
-473	&		&	$^1A_1'   (\pi \ra \pi^*)$	&	V	&	90	&		&	7.24	&	CCSDT/AVTZ	&	Y	\\
-474	&		&	$^1E'   (n \ra 3s)$	&	R	&	90	&	0.016	&	7.32	&	CCSDT/AVTZ	&	Y	\\
-475	&		&	$^1E''   (n \ra \pi^*)$	&	V	&	82	&		&	7.78	&	CCSDT/AVTZ	&	Y	\\
-476	&		&	$^1E'   (\pi \ra \pi^*)$	&	V	&	90	&	0.451	&	7.94	&	CCSDT/AVTZ	&	Y	\\
-477	&		&	$^3A_2''   (n \ra \pi^*)$	&	V	&	96	&		&	4.33	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-478	&		&	$^3E''   (n \ra \pi^*)$	&	V	&	96	&		&	4.51	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-479	&		&	$^3A_1''   (n \ra \pi^*)$	&	V	&	96	&		&	4.73	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-480	&		&	$^3A_1'   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.85	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-481	&		&	$^3E'   (\pi \ra \pi^*)$	&	V	&	96	&		&	5.59	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
-482	&		&	$^3A_2'   (\pi \ra \pi^*)$	&	V	&	97	&		&	6.62	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-483	&	Water 	&	$^1B_1    (n \ra 3s)$	&	R	&	93	&	0.054	&	7.62	&	FCI/AVTZ	&	Y	\\
-484	&	                              	&	$^1A_2    (n \ra 3p)$	&	R	&	93	&		&	9.41	&	FCI/AVTZ	&	Y	\\
-485	&	                              	&	$^1A_1    (n \ra 3s)$	&	R	&	93	&	0.1	&	9.99	&	FCI/AVTZ	&	Y	\\
-486	&	                              	&	$^3B_1    (n \ra 3s)$	&	R	&	98	&		&	7.25	&	FCI/AVTZ	&	Y	\\
+21	&		&	$^1A'   (\text{double})$	&	V	&	75	&	n.d.	&	7.87	&	FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+22	&		&	$^3A''   (n \ra \pi^*)$	&	V	&	97	&		&	3.51	&	FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+23	&		&	$^3A'   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.94	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+24	&		&	$^3A'    (\pi \ra \pi^*)$	&	V	&	98	&		&	6.18	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+25	&		&	$^3A''   (n \ra \pi^*)$	&	V	&	92	&		&	6.54	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
+26	&	Ammonia 	&	$^1A_2   (n \ra 3s)$	&	R	&	93	&	0.086	&	6.59	&	FCI/AVTZ	&	Y	\\
+27	&	                              	&	$^1E   (n \ra 3p)$	&	R	&	93	&	0.006	&	8.16	&	FCI/AVTZ	&	Y	\\
+28	&	                              	&	$^1A_1   (n \ra 3p)$	&	R	&	94	&	0.003	&	9.33	&	FCI/AVTZ	&	Y	\\
+29	&	                              	&	$^1A_2   (n \ra 3s)$	&	R	&	93	&	0.008	&	9.96	&	FCI/AVTZ	&	Y	\\
+30	&	                              	&	$^3A_2   (n \ra 3s)$	&	R	&	98	&		&	6.31	&	FCI/AVTZ	&	Y	\\
+31	&	Aza-naphthalene	&	$^1B_{3g} (n \ra \pi^*)$	&	V	&	88	&		&	3.14	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+32	&		&	$^1B_{2u} (\pi \ra \pi^*)$	&	V	&	86	&	0.190	&	4.28	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+33	&		&	$^1B_{1u} (n \ra \pi^*)$	&	V	&	88	&	n.d.	&	4.34	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+34	&		&	$^1B_{2g}    (n \ra \pi^*)$	&	V	&	87	&		&	4.55	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+35	&		&	$^1B_{2g}    (n \ra \pi^*)$	&	V	&	84	&		&	4.89	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+36	&		&	$^1B_{1u} (n \ra \pi^*)$	&	V	&	82	&	n.d.	&	5.24	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
+37	&		&	$^1A_u (n \ra \pi^*)$	&	V	&	83	&		&	5.34	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+38	&		&	$^1B_{3u} (\pi \ra \pi^*)$	&	V	&	88	&	0.028	&	5.68	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
+39	&		&	$^1A_g (\pi \ra \pi^*)$	&	V	&	85	&		&	5.80	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+40	&		&	$^1A_u (n \ra \pi^*)$	&	V	&	84	&		&	5.92	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+41	&		&	$^1A_g (n \ra 3s)$	&	R	&	90	&		&	6.50	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+42	&		&	$^3B_{3g}    (n \ra \pi^*)$	&	V	&	96	&		&	2.82	&	CC3/AVTZ	&	N	\\
+43	&		&	$^3B_{2u} (\pi \ra \pi^*)$	&	V	&	97	&		&	3.67	&	CC3/AVTZ	&	N	\\
+44	&		&	$^3B_{3u} (\pi \ra \pi^*)$	&	V	&	97	&		&	3.75	&	CC3/AVTZ	&	N	\\
+45	&		&	$^3B_{1u} (n \ra \pi^*)$	&	V	&	97	&		&	3.77	&	CC3/AVTZ	&	N	\\
+46	&		&	$^3B_{2g} (n \ra \pi^*)$	&	V	&	48	&		&	4.34	&	CC3/AVTZ	&	N	\\
+47	&		&	$^3B_{2g} (n \ra \pi^*)$	&	V	&	95	&		&	4.61	&	CC3/AVTZ	&	N	\\
+48	&		&	$^3B_{3u} (\pi \ra \pi^*)$	&	V	&	96	&		&	4.75	&	CC3/AVTZ	&	N	\\
+49	&		&	$^3A_u (n \ra \pi^*)$	&	V	&	96	&		&	4.87	&	CC3/AVTZ	&	N	\\
+50	&	Beryllium	&	$^1D (\text{double})$	&	R	&	32	&		&	7.15	&	FCI/AVTZ	&	Y	\\
+51	&	Benzene	&	$^1B_{2u}    (\pi \ra \pi^*)$	&	V	&	86	&		&	5.06	&	CCSDT/AVTZ	&	Y	\\
+52	&		&	$^1B_{1u}    (\pi \ra \pi^*)$	&	V	&	92	&		&	6.45	&	CCSDT/AVTZ	&	Y	\\
+53	&		&	$^1E_{1g}    (\pi \ra 3s)$	&	R	&	92	&		&	6.52	&	CCSDT/AVTZ	&	Y	\\
+54	&		&	$^1A_{2u}     (\pi \ra 3p)$	&	R	&	93	&	0.066	&	7.08	&	CCSDT/AVTZ	&	Y	\\
+55	&		&	$^1E_{2u}     (\pi \ra 3p)$	&	R	&	92	&		&	7.15	&	CCSDT/AVTZ	&	Y	\\
+56	&		&	$^1E_{2g}    (\pi \ra \pi^*)$	&	V	&	73	&		&	8.28	&	FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+57	&		&	$^1A_{1g}    (\text{double})$	&	V	&	n.d.	&		&	10.55	&	XMS-CASPT2/AVTZ	&	N	\\
+58	&		&	$^3B_{1u}    (\pi \ra \pi^*)$	&	V	&	98	&		&	4.16	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+59	&		&	$^3E_{1u}   (\pi \ra \pi^*)$	&	V	&	97	&		&	4.85	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+60	&		&	$^3B_{2u}    (\pi \ra \pi^*)$	&	V	&	98	&		&	5.81	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+61	&	Benzoquinone	&	$^1B_{1g}    (n \ra \pi^*)$	&	V	&	85	&		&	2.82	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+62	&		&	$^1A_u (n \ra \pi^*)$	&	V	&	84	&		&	2.96	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+63	&		&	$^1A_g (\text{double})$	&	V	&	0	&		&	4.57	&	NEVPT2/AVTZ	&	N	\\
+64	&		&	$^1B_{3g}    (\pi \ra \pi^*)$	&	V	&	88	&		&	4.58	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+65	&		&	$^1B_{1u}    (\pi \ra \pi^*)$	&	V	&	88	&	0.471	&	5.62	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+66	&		&	$^1B_{3u}    (n \ra \pi^*)$	&	V	&	79	&	0.001	&	5.79	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+67	&		&	$^1B_{2g}    (n \ra \pi^*)$	&	V	&	76	&		&	5.95	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+68	&		&	$^1A_u (n \ra \pi^*)$	&	V	&	74	&		&	6.35	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+69	&		&	$^1B_{1g}    (n \ra \pi^*)$	&	V	&	83	&		&	6.38	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+70	&		&	$^1B_{2g}    (n \ra \pi^*)$	&	V	&	86	&		&	7.22	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+71	&		&	$^3B_{1g}    (n \ra \pi^*)$	&	V	&	96	&		&	2.58	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+72	&		&	$^3A_u (n \ra \pi^*)$	&	V	&	95	&		&	2.72	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+73	&		&	$^3B_{1u}    (\pi \ra \pi^*)$	&	V	&	97	&		&	3.12	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+74	&		&	$^3B_{3g}    (\pi \ra \pi^*)$	&	V	&	97	&		&	3.46	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+75	&	Butadiene	&	$^1B_u    (\pi \ra \pi^*)$	&	V	&	93	&	0.664	&	6.22	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+76	&		&	$^1B_g   (\pi \ra 3s)$	&	R	&	94	&		&	6.33	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+77	&		&	$^1A_g    (\pi \ra \pi^*)$	&	V	&	75	&		&	6.50	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+78	&		&	$^1A_u   (\pi \ra 3p)$	&	R	&	94	&	0.001	&	6.64	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+79	&		&	$^1A_u   (\pi \ra 3p)$	&	R	&	94	&	0.049	&	6.80	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+80	&		&	$^1B_u   (\pi \ra 3p)$	&	R	&	93	&	0.055	&	7.68	&	CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+81	&		&	$^3B_u   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.36	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+82	&		&	$^3A_g   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.20	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+83	&		&	$^3B_g   (\pi \ra 3s)$	&	R	&	97	&		&	6.29	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+84	&	Carbon Dimer	&	$^1\Delta_g (\text{double})$	&	R	&	0	&		&	2.09	&	FCI/AVTZ	&	Y	\\
+85	&		&	$^1\Sigma^+_g   (\text{double})$	&	R	&	0	&		&	2.42	&	FCI/AVTZ	&	Y	\\
+86	&	Carbon monoxide 	&	$^1\Pi   (n \ra \pi^*)$	&	V	&	93	&	0.168	&	8.49	&	FCI/AVTZ	&	Y	\\
+87	&	                              	&	$^1\Sigma^-   (\pi \ra \pi^*)$	&	V	&	93	&		&	9.92	&	FCI/AVTZ	&	Y	\\
+88	&	                              	&	$^1\Delta   (\pi \ra \pi^*)$	&	V	&	91	&		&	10.06	&	FCI/AVTZ	&	Y	\\
+89	&	                              	&	$^1\Sigma^+   n.d.$	&	R	&	91	&	0.003	&	10.95	&	FCI/AVTZ	&	Y	\\
+90	&	                              	&	$^1\Sigma^+   n.d.$	&	R	&	92	&	0.200	&	11.52	&	FCI/AVTZ	&	Y	\\
+91	&	                              	&	$^1\Pi   n.d.$	&	R	&	92	&	0.106	&	11.72	&	FCI/AVTZ	&	Y	\\
+92	&	                              	&	$^3\Pi   (n \ra \pi^*)$	&	V	&	98	&		&	6.28	&	FCI/AVTZ	&	Y	\\
+93	&	                              	&	$^3\Sigma^+   (\pi \ra \pi^*)$	&	V	&	98	&		&	8.45	&	FCI/AVTZ	&	Y	\\
+94	&	                              	&	$^3\Delta (\pi \ra \pi^*)$	&	V	&	98	&		&	9.27	&	FCI/AVTZ	&	Y	\\
+95	&	                              	&	$^3\Sigma^-   (\pi \ra \pi^*)$	&	V	&	97	&		&	9.80	&	FCI/AVTZ	&	Y	\\
+96	&	                              	&	$^3\Sigma^+   n.d.$	&	R	&	98	&		&	10.47	&	FCI/AVTZ	&	Y	\\
+97	&	Carbon Dimer	&	$^1\Delta_g (\text{double})$	&	R	&	1	&		&	5.22	&	FCI/AVTZ	&	Y	\\
+98	&		&	$^1\Sigma^+_g   (\text{double})$	&	R	&	1	&		&	5.91	&	FCI/AVTZ	&	Y	\\
+99	&	Carbonylfluoride	&	$^1A_2 (n \ra \pi^*)$	&	V	&	91	&		&	7.31	&	FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+100	&		&	$^3A_2 (n \ra \pi^*)$	&	V	&	97	&		&	7.06	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+101	&	CCl$_2$	&	$^1B_1 (\si \ra \pi^*)$	&	V	&	93	&	0.002	&	2.59	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+102	&		&	$^1A_2 n.d.$	&	V	&	88	&		&	4.40	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+103	&		&	$^3B_1 (\si \ra \pi^*)$	&	V	&	98	&		&	1.22	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+104	&		&	$^3A_2 n.d.$	&	V	&	96	&		&	4.31	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+105	&	CClF	&	$^1A" (\si \ra \pi^*)$	&	V	&	93	&	0.007	&	3.57	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+106	&	CF$_2$	&	$^1B_1 (\si \ra \pi^*)$	&	V	&	94	&	0.034	&	5.09	&	FCI/AVTZ	&	Y	\\
+107	&		&	$^3B_1 (\si \ra \pi^*)$	&	V	&	99	&		&	2.77	&	FCI/AVTZ	&	Y	\\
+108	&	Cyanoacetylene	&	$^1\Sigma^-   (\pi \ra \pi^*)$	&	V	&	94	&		&	5.80	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+109	&		&	$^1\Delta   (\pi \ra \pi^*)$	&	V	&	94	&		&	6.07	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+110	&		&	$^3\Sigma^+  (\pi \ra \pi^*)$	&	V	&	98	&		&	4.44	&	CCSDT/AVTZ	&	Y	\\
+111	&		&	$^3\Delta   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.21	&	CCSDT/AVTZ	&	Y	\\
+112	&		&	$^1A'' [F] (\pi \ra \pi^*)$	&	V	&	93	&	0.004	&	3.54	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+113	&	Cyanoformaldehyde	&	$^1A''   (n \ra \pi^*)$	&	V	&	89	&	0.001	&	3.81	&	CCSDT/AVTZ	&	Y	\\
+114	&		&	$^1A''  (\pi \ra \pi^*)$	&	V	&	91	&	0.000	&	6.46	&	CCSDT/AVTZ	&	Y	\\
+115	&		&	$^3A''   (n \ra \pi^*)$	&	V	&	97	&		&	3.44	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+116	&		&	$^3A'    (\pi \ra \pi^*)$	&	V	&	98	&		&	5.01	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+117	&	Cyanogen	&	$ ^1\Sigma_u^-   (\pi \ra \pi^*)$	&	V	&	94	&		&	6.39	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+118	&		&	$ ^1\Delta_u   (\pi \ra \pi^*)$	&	V	&	93	&		&	6.66	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+119	&		&	$ ^3\Sigma_u^+  (\pi \ra \pi^*)$	&	V	&	98	&		&	4.91	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+120	&		&	$ ^1\Sigma_u^-  [F] (\pi \ra \pi^*)$	&	V	&	93	&		&	5.05	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+121	&	Cyclopentadiene	&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	93	&	0.084	&	5.54	&	FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+122	&		&	$^1A_2   (\pi \ra 3s)$	&	R	&	94	&		&	5.78	&	CCSDT/AVTZ	&	Y	\\
+123	&		&	$^1B_1    (\pi \ra 3p)$	&	R	&	94	&	0.037	&	6.41	&	CCSDT/AVTZ	&	Y	\\
+124	&		&	$^1A_2    (\pi \ra 3p)$	&	R	&	93	&		&	6.46	&	CCSDT/AVTZ	&	Y	\\
+125	&		&	$^1B_2    (\pi \ra 3p)$	&	R	&	94	&	0.046	&	6.56	&	CCSDT/AVTZ	&	Y	\\
+126	&		&	$^1A_1 (\pi \ra \pi^*)$	&	V	&	78	&	0.010	&	6.52	&	CCSDT/AVTZ	&	N	\\
+127	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.31	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+128	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.11	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+129	&		&	$^3A_2   (\pi \ra 3s)$	&	R	&	97	&		&	5.73	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+130	&		&	$^3B_1   (\pi \ra 3p)$	&	R	&	97	&		&	6.36	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+131	&	Cyclopentadienone	&	$^1A_2 (n \ra \pi^*)$	&	V	&	88	&		&	2.94	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+132	&		&	$^1B_2 (\pi \ra \pi^*)$	&	V	&	91	&	0.004	&	3.58	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+133	&		&	$^1B_1 (\text{double})$	&	V	&	3	&	0.000	&	5.02	&	NEVPT2/AVTZ	&	N	\\
+134	&		&	$^1A_1 (\text{double})$	&	V	&	49	&	0.131	&	6.00	&	NEVPT2/AVTZ	&	N	\\
+135	&		&	$^1A_1 (\pi \ra \pi^*)$	&	V	&	73	&	0.090	&	6.09	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+136	&		&	$^3B_2 (\pi \ra \pi^*)$	&	V	&	98	&		&	2.29	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+137	&		&	$^3A_2 (n \ra \pi^*)$	&	V	&	96	&		&	2.65	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+138	&		&	$^3A_1 (\pi \ra \pi^*)$	&	V	&	98	&		&	4.19	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+139	&		&	$^3B_1 (\text{double})$	&	V	&	10	&		&	4.91	&	NEVPT2/AVTZ	&	N	\\
+140	&	Cyclopentadienethione	&	$^1A_2 (n \ra \pi^*)$	&	V	&	87	&		&	1.70	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+141	&		&	$^1B_2 (\pi \ra \pi^*)$	&	V	&	85	&	0.000	&	2.63	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+142	&		&	$^1B_1 (\text{double})$	&	V	&	1	&	0.000	&	3.16	&	NEVPT2/AVTZ	&	N	\\
+143	&		&	$^1A_1 (\pi \ra \pi^*)$	&	V	&	89	&	0.378	&	4.96	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+144	&		&	$^1A_1 (\text{double})$	&	V	&	51	&	0.003	&	5.43	&	NEVPT2/AVTZ	&	N	\\
+145	&		&	$^3A_2 (n \ra \pi^*)$	&	V	&	97	&		&	1.47	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+146	&		&	$^3B_2 (\pi \ra \pi^*)$	&	V	&	97	&		&	1.88	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+147	&		&	$^3A_1 (\pi \ra \pi^*)$	&	V	&	98	&		&	2.51	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+148	&		&	$^3B_1 (\text{double})$	&	V	&	4	&		&	3.13	&	NEVPT2/AVTZ	&	N	\\
+149	&	Cyclopropene 	&	$^1B_1   (\si \ra \pi^*)$	&	V	&	92	&	0.001	&	6.68	&	CCSDT/AVTZ	&	Y	\\
+150	&	                              	&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	95	&	0.071	&	6.79	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+151	&	                              	&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.38	&	FCI/AVTZ	&	Y	\\
+152	&	                              	&	$^3B_1   (\si \ra \pi^*)$	&	V	&	98	&		&	6.45	&	FCI/AVTZ	&	Y	\\
+153	&	Cyclopropenone	&	$^1B_1   (n \ra \pi^*)$	&	V	&	87	&	0.000	&	4.26	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+154	&		&	$^1A_2   (n \ra \pi^*)$	&	V	&	91	&		&	5.55	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+155	&		&	$^1B_2    (n \ra 3s)$	&	R	&	90	&	0.003	&	6.34	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+156	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	86	&	0.047	&	6.54	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+157	&		&	$^1B_2    (n \ra 3p)$	&	R	&	91	&	0.018	&	6.98	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+158	&		&	$^1A_1   (n \ra 3p)$	&	R	&	91	&	0.003	&	7.02	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+159	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	90	&	0.320	&	8.28	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+160	&		&	$^3B_1   (n \ra \pi^*)$	&	V	&	96	&		&	3.93	&	CCSDT/AVTZ	&	Y	\\
+161	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	97	&		&	4.88	&	CCSDT/AVTZ	&	Y	\\
+162	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	97	&		&	5.35	&	CCSDT/AVTZ	&	Y	\\
+163	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	6.79	&	CCSDT/AVTZ	&	Y	\\
+164	&	Cyclopropenethione	&	$^1A_2   (n \ra \pi^*)$	&	V	&	89	&		&	3.41	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+165	&		&	$^1B_1    (n \ra \pi^*)$	&	V	&	84	&	0.000	&	3.45	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+166	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	83	&	0.007	&	4.60	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+167	&		&	$^1B_2    (n \ra 3s)$	&	R	&	91	&	0.048	&	5.34	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+168	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	89	&	0.228	&	5.46	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+169	&		&	$^1B_2   (n \ra 3p)$	&	R	&	91	&	0.084	&	5.92	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+170	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	97	&		&	3.28	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+171	&		&	$^3B_1   (n \ra \pi^*)$	&	V	&	94	&		&	3.32	&	CCSDT/AVTZ	&	Y	\\
+172	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	96	&		&	4.01	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+173	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.01	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+174	&	Diacetylene	&	$^1\Sigma_u^-   (\pi \ra \pi^*)$	&	V	&	94	&		&	5.33	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+175	&		&	$^1\Delta_u   (\pi \ra \pi^*)$	&	V	&	94	&		&	5.61	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+176	&		&	$^3\Sigma_u^+   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.10	&	CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+177	&		&	$^3\Delta_u   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.78	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+178	&	Diazirine	&	$^1B_1    (n \ra \pi^*)$	&	V	&	92	&	0.002	&	4.09	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+179	&		&	$^1B_2    (\si \ra \pi^*)$	&	V	&	90	&		&	7.27	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+180	&		&	$^1A_2   (n \ra 3s)$	&	R	&	93	&	0.000	&	7.44	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+181	&		&	$^1A_1   (n \ra 3p)$	&	R	&	93	&	0.132	&	8.03	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+182	&		&	$^3B_1   (n \ra \pi^*)$	&	V	&	98	&		&	3.49	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+183	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.06	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+184	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	98	&		&	6.12	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+185	&		&	$^3A_1   (n \ra 3p)$	&	R	&	98	&		&	6.81	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+186	&	Diazomethane 	&	$^1A_2   (\pi \ra \pi^*)$	&	V	&	90	&		&	3.14	&	FCI/AVTZ	&	Y	\\
+187	&	                              	&	$^1B_1   (\pi \ra 3s)$	&	R	&	93	&	0.016	&	5.54	&	FCI/AVTZ	&	Y	\\
+188	&	                              	&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	91	&	0.234	&	5.90	&	FCI/AVTZ	&	Y	\\
+189	&	                              	&	$^3A_2   (\pi \ra \pi^*)$	&	V	&	97	&		&	2.79	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+190	&	                              	&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.05	&	FCI/AVTZ	&	Y	\\
+191	&	                              	&	$^3B_1   p3s $	&	R	&	98	&		&	5.35	&	FCI/AVTZ	&	Y	\\
+192	&	                              	&	$^3A_1   (\pi \ra 3p)$	&	R	&	98	&		&	6.82	&	FCI/AVTZ	&	Y	\\
+193	&	                              	&	$^1A'' [F] (\pi \ra \pi^*)$	&	V	&	87	&	0.000	&	0.71	&	FCI/AVTZ	&	Y	\\
+194	&	Difluorodiazirine	&	$^1B_1 (n \ra \pi^*)$	&	V	&	93	&	0.002	&	3.74	&	CCSDT/AVTZ	&	Y	\\
+195	&		&	$^1A_2 (\pi \ra \pi^*)$	&	V	&	91	&		&	7.00	&	CCSDT/AVTZ	&	Y	\\
+196	&		&	$^1B_2 (\pi \ra \pi^*)$	&	V	&	93	&	0.026	&	8.52	&	CCSDT/AVTZ	&	Y	\\
+197	&		&	$^3B_1 (n \ra \pi^*)$	&	V	&	98	&		&	3.03	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+198	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.44	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+199	&		&	$^3A_2 (\pi \ra \pi^*)$	&	V	&	98	&		&	5.80	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+200	&	Dinitrogen 	&	$^1\Pi_g    (n \ra \pi^*)$	&	V	&	92	&		&	9.34	&	FCI/AVTZ	&	Y	\\
+201	&	                              	&	$^1\Sigma_u^- (\pi \ra \pi^*)$	&	V	&	97	&		&	9.88	&	FCI/AVTZ	&	Y	\\
+202	&	                              	&	$^1\Delta_u   (\pi \ra \pi^*)$	&	V	&	95	&	0.000	&	10.29	&	FCI/AVTZ	&	Y	\\
+203	&	                              	&	$^1\Sigma_g^+ n.d.$	&	R	&	92	&		&	12.98	&	FCI/AVTZ	&	Y	\\
+204	&	                              	&	$^1\Pi_u    n.d.$	&	R	&	82	&	0.458	&	13.03	&	FCI/AVTZ	&	Y	\\
+205	&	                              	&	$^1\Sigma_u^+ n.d.$	&	R	&	92	&	0.296	&	13.09	&	FCI/AVTZ	&	Y	\\
+206	&	                              	&	$^1\Pi_u   n.d.$	&	R	&	87	&	0.000	&	13.46	&	FCI/AVTZ	&	Y	\\
+207	&	                              	&	$^3\Sigma_u^+  (\pi \ra \pi^*)$	&	V	&	99	&		&	7.70	&	FCI/AVTZ	&	Y	\\
+208	&	                              	&	$^3\Pi_g   (n \ra \pi^*)$	&	V	&	98	&		&	8.01	&	FCI/AVTZ	&	Y	\\
+209	&	                              	&	$^3\Delta_u   (\pi \ra \pi^*)$	&	V	&	99	&		&	8.87	&	FCI/AVTZ	&	Y	\\
+210	&	                              	&	$^3\Sigma_u^-  (\pi \ra \pi^*)$	&	V	&	98	&		&	9.66	&	FCI/AVTZ	&	Y	\\
+211	&	Ethylene 	&	$^1B_{3u}    p3s $	&	R	&	95	&	0.078	&	7.39	&	FCI/AVTZ	&	Y	\\
+212	&	                              	&	$^1B_{1u}    (\pi \ra \pi^*)$	&	V	&	95	&	0.346	&	7.93	&	FCI/AVTZ	&	Y	\\
+213	&	                              	&	$^1B_{1g}    (\pi \ra 3p)$	&	R	&	95	&		&	8.08	&	FCI/AVTZ	&	Y	\\
+214	&		&	$^1A_g (\text{double})$	&	V	&	20	&		&	12.92	&	FCI/AVTZ	&	Y	\\
+215	&	                              	&	$^3B_{1u}    (\pi \ra \pi^*)$	&	V	&	99	&		&	4.54	&	FCI/AVTZ	&	Y	\\
+216	&	                              	&	$^3B_{3u}    p3s $	&	R	&	98	&		&	7.23	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+217	&	                              	&	$^3B_{1g}    (\pi \ra 3p)$	&	R	&	98	&		&	7.98	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+218	&	Formaldehyde 	&	$^1A_2   (n \ra \pi^*)$	&	V	&	91	&		&	3.98	&	FCI/AVTZ	&	Y	\\
+219	&	                              	&	$^1B_2   (n \ra 3s)$	&	R	&	91	&	0.021	&	7.23	&	FCI/AVTZ	&	Y	\\
+220	&	                              	&	$^1B_2   (n \ra 3p)$	&	R	&	92	&	0.037	&	8.13	&	FCI/AVTZ	&	Y	\\
+221	&	                              	&	$^1A_1   (n \ra 3p)$	&	R	&	91	&	0.052	&	8.23	&	FCI/AVTZ	&	Y	\\
+222	&	                              	&	$^1A_2   (n \ra 3p)$	&	R	&	91	&		&	8.67	&	FCI/AVTZ	&	Y	\\
+223	&	                              	&	$^1B_1   n.d.$	&	V	&	90	&	0.001	&	9.22	&	FCI/AVTZ	&	Y	\\
+224	&	                              	&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	90	&	0.135	&	9.43	&	FCI/AVTZ	&	Y	\\
+225	&		&	$^1A_1   (\text{double})$	&	V	&	5	&	n.d.	&	10.35	&	FCI/AVTZ	&	Y	\\
+226	&	                              	&	$^3A_2   (n \ra \pi^*)$	&	V	&	98	&		&	3.58	&	FCI/AVTZ	&	Y	\\
+227	&	                              	&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	99	&		&	6.06	&	FCI/AVTZ	&	Y	\\
+228	&	                              	&	$^3B_2   (n \ra 3s)$	&	R	&	97	&		&	7.06	&	FCI/AVTZ	&	Y	\\
+229	&	                              	&	$^3B_2   (n \ra 3p)$	&	R	&	97	&		&	7.94	&	FCI/AVTZ	&	Y	\\
+230	&	                              	&	$^3A_1   (n \ra 3p)$	&	R	&	97	&		&	8.10	&	FCI/AVTZ	&	Y	\\
+231	&	                              	&	$^3B_1   n.d.$	&	R	&	97	&		&	8.42	&	FCI/AVTZ	&	Y	\\
+232	&	                              	&	$^1A^" [F] (n \ra \pi^*)$	&	V	&	87	&	0.000	&	2.80	&	FCI/AVTZ	&	Y	\\
+233	&	Formamide 	&	$^1A''   (n \ra \pi^*)$	&	V	&	90	&	0.000	&	5.65	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+234	&		&	$^1A'    (n \ra 3s)$	&	R	&	88	&	0.001	&	6.77	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	N	\\
+235	&		&	$^1A'    (n \ra 3p)$	&	R	&	89	&	0.111	&	7.38	&	CCSDT/AVTZ	&	N	\\
+236	&		&	$^1A'    (\pi \ra \pi^*)$	&	V	&	89	&	0.251	&	7.63	&	FCI/AVTZ	&	N	\\
+237	&	                              	&	$^3A''   (n \ra \pi^*)$	&	V	&	97	&		&	5.38	&	FCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ]	&	Y	\\
+238	&	                              	&	$^3A'   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.81	&	FCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ]	&	Y	\\
+239	&	Formylfluoride	&	$^1A''    (n \ra \pi^*)$	&	V	&	91	&		&	5.96	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+240	&		&	$^3A" (n \ra \pi^*)$	&	V	&	98	&	0.001	&	5.63	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+241	&	Furan	&	$^1A_2   (\pi \ra 3s)$	&	R	&	93	&		&	6.09	&	CCSDT/AVTZ	&	Y	\\
+242	&		&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	93	&	0.163	&	6.37	&	CCSDT/AVTZ	&	Y	\\
+243	&		&	$^1A_1    (\pi \ra \pi^*)$	&	V	&	92	&	0.000	&	6.56	&	CCSDT/AVTZ	&	Y	\\
+244	&		&	$^1B_1    (\pi \ra 3p)$	&	R	&	93	&	0.038	&	6.64	&	CCSDT/AVTZ	&	Y	\\
+245	&		&	$^1A_2    (\pi \ra 3p)$	&	R	&	93	&		&	6.81	&	CCSDT/AVTZ	&	Y	\\
+246	&		&	$^1B_2   (\pi \ra 3p)$	&	R	&	93	&	0.007	&	7.24	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+247	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.20	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+248	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.46	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+249	&		&	$^3A_2   (\pi \ra 3s)$	&	R	&	97	&		&	6.02	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+250	&		&	$^3B_1   (\pi \ra 3p)$	&	R	&	97	&		&	6.59	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+251	&	Glyoxal	&	$^1A_u   (n \ra \pi^*)$	&	V	&	91	&	0.000	&	2.88	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+252	&		&	$^1B_g   (n \ra \pi^*)$	&	V	&	88	&		&	4.24	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+253	&		&	$^1A_g (\text{double})$	&	V	&	0	&	0.000	&	5.61	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+254	&		&	$^1B_g    (n \ra \pi^*)$	&	V	&	83	&		&	6.57	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+255	&		&	$^1B_u    (n \ra 3p)$	&	R	&	91	&	0.095	&	7.71	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+256	&		&	$^3A_u   (n \ra \pi^*)$	&	V	&	97	&		&	2.49	&	CCSDT/AVTZ	&	Y	\\
+257	&		&	$^3B_g   (n \ra \pi^*)$	&	V	&	97	&		&	3.89	&	CCSDT/AVTZ	&	Y	\\
+258	&		&	$^3B_u   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.15	&	CCSDT/AVTZ	&	Y	\\
+259	&		&	$^3A_g   (\pi \ra \pi^*)$	&	V	&	98	&		&	6.30	&	CCSDT/AVTZ	&	Y	\\
+260	&	HCCl	&	$^1A" (\si \ra \pi^*)$	&	V	&	94	&	0.003	&	1.98	&	FCI/AVTZ	&	Y	\\
+261	&	HCF	&	$^1A" (\si \ra \pi^*)$	&	V	&	95	&	0.006	&	2.49	&	FCI/AVTZ	&	Y	\\
+262	&	HCP	&	$^1\Sigma^-   (\pi \ra \pi^*)$	&	V	&	94	&		&	4.84	&	FCI/AVTZ	&	Y	\\
+263	&		&	$^1\Delta (\pi \ra \pi^*)$	&	V	&	94	&		&	5.15	&	FCI/AVTZ	&	Y	\\
+264	&		&	$^3\Sigma^+   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.47	&	FCI/AVTZ	&	Y	\\
+265	&		&	$^3\Delta (\pi \ra \pi^*)$	&	V	&	98	&		&	4.22	&	FCI/AVTZ	&	Y	\\
+266	&	Hexatriene	&	$^1B_u    (\pi \ra \pi^*)$	&	V	&	92	&	1.115	&	5.37	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+267	&		&	$^1A_g  (\pi \ra \pi^*)$	&	V	&	65	&		&	5.62	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+268	&		&	$^1A_u    (\pi \ra 3s)$	&	R	&	93	&	0.009	&	5.79	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+269	&		&	$^1B_g  (\pi \ra 3p)$	&	R	&	93	&		&	5.94	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+270	&		&	$^3B_u    (\pi \ra \pi^*)$	&	V	&	97	&		&	2.73	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+271	&		&	$^3A_g  (\pi \ra \pi^*)$	&	V	&	98	&		&	4.36	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+272	&	HPO	&	$^1A''  (n \ra \pi^*)$	&	V	&	90	&	0.003	&	2.47	&	FCI/AVTZ	&	Y	\\
+273	&	HPS	&	$^1A''  (n \ra \pi^*)$	&	V	&	90	&	0.001	&	1.59	&	FCI/AVTZ	&	Y	\\
+274	&	HSiF	&	$^1A''  (\si \ra \pi^*)$	&	V	&	93	&	0.024	&	3.05	&	FCI/AVTZ	&	Y	\\
+275	&	Hydrogen chloride 	&	$^1\Pi   CT$	&	CT	&	94	&	0.056	&	7.84	&	FCI/AVTZ	&	Y	\\
+276	&	Hydrogen sulfide  	&	$^1A_2   (n \ra 3p)$	&	R	&	94	&		&	6.18	&	FCI/AVTZ	&	Y	\\
+277	&	                              	&	$^1B_1   (n \ra 3p)$	&	R	&	94	&	0.063	&	6.24	&	FCI/AVTZ	&	Y	\\
+278	&	                              	&	$^3A_2   (n \ra 3p)$	&	R	&	98	&		&	5.81	&	FCI/AVTZ	&	Y	\\
+279	&	                              	&	$^3B_1   (n \ra 3p)$	&	R	&	98	&		&	5.88	&	FCI/AVTZ	&	Y	\\
+280	&	Imidazole	&	$^1A''   (\pi \ra 3s)$	&	R	&	93	&	0.001	&	5.71	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+281	&		&	$^1A'   (\pi \ra \pi^*)$	&	V	&	89	&	0.124	&	6.41	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+282	&		&	$^1A''   (n \ra \pi^*)$	&	V	&	93	&	0.028	&	6.50	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+283	&		&	$^1A'   (\pi \ra 3p)$	&	R	&	88	&	0.035	&	6.83	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+284	&		&	$^3A'   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.73	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+285	&		&	$^3A''   (\pi \ra 3s)$	&	R	&	97	&		&	5.66	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+286	&		&	$^3A'   (\pi \ra \pi^*)$	&	V	&	97	&		&	5.74	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+287	&		&	$^3A''   (n \ra \pi^*)$	&	V	&	97	&		&	6.31	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+288	&	Isobutene	&	$^1B_1   (\pi \ra 3s)$	&	R	&	94	&	0.006	&	6.46	&	CCSDT/AVTZ	&	Y	\\
+289	&		&	$^1A_1   (\pi \ra 3p)$	&	R	&	94	&	0.228	&	7.01	&	CCSDT/AVTZ	&	Y	\\
+290	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.53	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+291	&	Ketene 	&	$^1A_2   (\pi \ra \pi^*)$	&	V	&	91	&		&	3.85	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+292	&	                              	&	$^1B_1   (n \ra 3s)$	&	R	&	93	&	0.035	&	6.01	&	FCI/AVTZ	&	Y	\\
+293	&		&	$^1A_1 (\pi \ra \pi^*)$	&	V	&	92	&	0.154	&	7.25	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+294	&	                              	&	$^1A_2   (\pi \ra 3p)$	&	R	&	94	&		&	7.18	&	FCI/AVTZ	&	Y	\\
+295	&	                              	&	$^3A_2   (n \ra \pi^*)$	&	V	&	91	&		&	3.77	&	FCI/AVTZ	&	Y	\\
+296	&	                              	&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.61	&	FCI/AVTZ	&	Y	\\
+297	&	                              	&	$^3B_1   (n \ra 3p)$	&	R	&	98	&		&	5.79	&	FCI/AVTZ	&	Y	\\
+298	&	                              	&	$^3A_2   (\pi \ra 3p)$	&	R	&	94	&		&	7.12	&	FCI/AVTZ	&	Y	\\
+299	&	                              	&	$^1A^" [F]  (\pi \ra \pi^*)$	&	V	&	87	&	0.000	&	1.00	&	FCI/AVTZ	&	Y	\\
+300	&	Maleimide	&	$^1B_1    (n \ra \pi^*)$	&	V	&	87	&	0.000	&	3.80	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+301	&		&	$^1A_2 (n \ra \pi^*)$	&	V	&	85	&		&	4.52	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+302	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	88	&	0.025	&	4.89	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+303	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	89	&	0.373	&	6.21	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+304	&		&	$^1B_2    (n \ra 3s)$	&	R	&	89	&	0.034	&	7.20	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+305	&		&	$^3B_1    (n \ra \pi^*)$	&	V	&	96	&		&	3.57	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+306	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.74	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+307	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	96	&		&	4.24	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+308	&		&	$^3A_2 (n \ra \pi^*)$	&	V	&	96	&		&	4.32	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+309	&	Methanimine 	&	$^1A^"   (n \ra \pi^*)$	&	V	&	90	&	0.003	&	5.23	&	FCI/AVTZ	&	Y	\\
+310	&	                              	&	$^3A^"   (n \ra \pi^*)$	&	V	&	98	&		&	4.65	&	FCI/AVTZ	&	Y	\\
+311	&	Methylenecyclopropene	&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	85	&	0.011	&	4.28	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+312	&		&	$^1B_1   (\pi \ra 3s)$	&	R	&	93	&	0.005	&	5.44	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+313	&		&	$^1A_2   (\pi \ra 3p)$	&	R	&	93	&		&	5.96	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+314	&		&	$^1A_1  (\pi \ra \pi^*)$	&	V	&	92	&	0.224	&	6.12	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	N	\\
+315	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	97	&		&	3.49	&	CCSDT/AVTZ	&	Y	\\
+316	&		&	$^3A_1  (\pi \ra \pi^*)$	&	V	&	98	&		&	4.74	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+317	&	Naphthalene	&	$^1B_{3u}    (\pi \ra \pi^*)$	&	V	&	85	&	0.000	&	4.27	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+318	&		&	$^1B_{2u}    (\pi \ra \pi^*)$	&	V	&	90	&	0.067	&	4.90	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+319	&		&	$^1A_u (\pi \ra 3s)$	&	R	&	92	&		&	5.65	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+320	&		&	$^1B_{1g}    (\pi \ra \pi^*)$	&	V	&	84	&		&	5.84	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+321	&		&	$^1A_g (\pi \ra \pi^*)$	&	V	&	83	&		&	5.89	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
+322	&		&	$^1B_{3g}    (\pi \ra 3p)$	&	R	&	92	&		&	6.07	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+323	&		&	$^1B_{2g}    (\pi \ra 3p)$	&	R	&	92	&		&	6.09	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+324	&		&	$^1B_{3u}    (\pi \ra \pi^*)$	&	V	&	90	&	n.d.	&	6.19	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
+325	&		&	$^1B_{1u}    (\pi \ra 3s)$	&	R	&	91	&	n.d.	&	6.33	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+326	&		&	$^1B_{2u}    (\pi \ra \pi^*)$	&	V	&	90	&	n.d.	&	6.42	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+327	&		&	$^1B_{1g}    (\pi \ra \pi^*)$	&	V	&	87	&		&	6.48	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+328	&		&	$^1A_g (\pi \ra \pi^*)$	&	V	&	71	&		&	6.87	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+329	&		&	$^3B_{2u}    (\pi \ra \pi^*)$	&	V	&	97	&		&	3.17	&	CC3/AVTZ	&	N	\\
+330	&		&	$^3B_{3u}    (\pi \ra \pi^*)$	&	V	&	96	&		&	4.16	&	CC3/AVTZ	&	N	\\
+331	&		&	$^3B_{1g}    (\pi \ra \pi^*)$	&	V	&	97	&		&	4.48	&	CC3/AVTZ	&	N	\\
+332	&		&	$^3B_{2u}    (\pi \ra \pi^*)$	&	V	&	96	&		&	4.64	&	CC3/AVTZ	&	N	\\
+333	&		&	$^3B_{3u}    (\pi \ra \pi^*)$	&	V	&	97	&		&	4.95	&	CC3/AVTZ	&	N	\\
+334	&		&	$^3A_g (\pi \ra \pi^*)$	&	V	&	97	&		&	5.49	&	CC3/AVTZ	&	N	\\
+335	&		&	$^3B_{1g}    (\pi \ra \pi^*)$	&	V	&	95	&		&	6.17	&	CC3/AVTZ	&	N	\\
+336	&		&	$^3A_g (\pi \ra \pi^*)$	&	V	&	95	&		&	6.39	&	CC3/AVTZ	&	N	\\
+337	&	Nitrosomethane 	&	$^1A''    (n \ra \pi^*)$	&	V	&	93	&	0.000	&	1.96	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+338	&		&	$^1A'    (\text{double})$	&	V	&	2	&	0.000	&	4.76	&	FCI/AVTZ	&	Y	\\
+339	&	                              	&	$^1A'    n.d.$	&	R	&	90	&	0.006	&	6.29	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+340	&	                              	&	$^3A''    (n \ra \pi^*)$	&	V	&	98	&		&	1.16	&	FCI/AVTZ	&	Y	\\
+341	&	                              	&	$^3A'    (\pi \ra \pi^*)$	&	V	&	98	&		&	5.60	&	FCI/AVTZ	&	Y	\\
+342	&	                              	&	$^1A''  [F] (n \ra \pi^*)$	&	V	&	92	&	0.000	&	1.67	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+343	&	Nitroxyl (HNO)	&	$^1A''    (n \ra \pi^*)$	&	V	&	93	&	0.000	&	1.74	&	FCI/AVTZ	&	Y	\\
+344	&		&	$^1A'    (\text{double})$	&	V	&	0	&	0.000	&	4.33	&	FCI/AVTZ	&	Y	\\
+345	&		&	$^1A'    n.d.$	&	R	&	92	&	0.038	&	6.27	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+346	&		&	$^3A''    (n \ra \pi^*)$	&	V	&	99	&		&	0.88	&	FCI/AVTZ	&	Y	\\
+347	&		&	$^3A'    (\pi \ra \pi^*)$	&	V	&	98	&		&	5.61	&	FCI/AVTZ	&	Y	\\
+348	&	Octatetraene	&	$^1B_u    (\pi \ra \pi^*)$	&	V	&	91	&	n.d.	&	4.78	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+349	&		&	$^1A_g (\pi \ra \pi^*)$	&	V	&	63	&		&	4.90	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
+350	&		&	$^3B_u (\pi \ra \pi^*)$	&	V	&	97	&		&	2.36	&	CC3/AVTZ	&	N	\\
+351	&		&	$^3A_g (\pi \ra \pi^*)$	&	V	&	98	&		&	3.73	&	CC3/AVTZ	&	N	\\
+352	&	Propynal	&	$ ^1A''   (n \ra \pi^*)$	&	V	&	89	&	0.000	&	3.80	&	CCSDT/AVTZ	&	Y	\\
+353	&		&	$^1A''   (\pi \ra \pi^*)$	&	V	&	92	&	0.000	&	5.54	&	CCSDT/AVTZ	&	Y	\\
+354	&		&	$^3A''   (n \ra \pi^*)$	&	V	&	97	&		&	3.47	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+355	&		&	$^3A'   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.47	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+356	&	Pyrazine	&	$^1B_{3u}    (n \ra \pi^*)$	&	V	&	90	&	0.006	&	4.15	&	CCSDT/AVTZ	&	Y	\\
+357	&		&	$^1A_u    (n \ra \pi^*)$	&	V	&	88	&		&	4.98	&	CCSDT/AVTZ	&	Y	\\
+358	&		&	$^1B_{2u}    (\pi \ra \pi^*)$	&	V	&	86	&	0.078	&	5.02	&	CCSDT/AVTZ	&	Y	\\
+359	&		&	$^1B_{2g}    (n \ra \pi^*)$	&	V	&	85	&		&	5.71	&	CCSDT/AVTZ	&	Y	\\
+360	&		&	$^1A_g    (n \ra 3s)$	&	R	&	91	&		&	6.65	&	CCSDT/AVTZ	&	Y	\\
+361	&		&	$^1B_{1g}    (n \ra \pi^*)$	&	V	&	84	&		&	6.74	&	CCSDT/AVTZ	&	Y	\\
+362	&		&	$^1B_{1u}    (\pi \ra \pi^*)$	&	V	&	92	&	0.063	&	6.88	&	CCSDT/AVTZ	&	Y	\\
+363	&		&	$^1B_{1g}    (\pi \ra 3s)$	&	R	&	93	&		&	7.21	&	CCSDT/AVTZ	&	Y	\\
+364	&		&	$^1B_{2u}    (n \ra 3p)$	&	R	&	90	&	0.037	&	7.24	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+365	&		&	$^1B_{1u}    (n \ra 3p)$	&	R	&	91	&	0.128	&	7.44	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+366	&		&	$^1B_{1u}    (\pi \ra \pi^*)$	&	V	&	90	&	0.285	&	7.98	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+367	&		&	$^1A_g    (\text{double})$	&	V	&	12	&		&	8.04	&	NEVPT2/AVTZ	&	N	\\
+368	&		&	$^1A_g    (\pi \ra \pi^*)$	&	V	&	71	&		&	8.69	&	CC3/AVTZ	&	N	\\
+369	&		&	$^3B_{3u}    (n \ra \pi^*)$	&	V	&	97	&		&	3.59	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+370	&		&	$^3B_{1u}    (\pi \ra \pi^*)$	&	V	&	98	&		&	4.35	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+371	&		&	$^3B_{2u}    (\pi \ra \pi^*)$	&	V	&	97	&		&	4.39	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+372	&		&	$^3A_u    (n \ra \pi^*)$	&	V	&	96	&		&	4.93	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+373	&		&	$^3B_{2g}    (n \ra \pi^*)$	&	V	&	97	&		&	5.08	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+374	&		&	$^3B_{1u}    (\pi \ra \pi^*)$	&	V	&	97	&		&	5.28	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+375	&	Pyridazine	&	$^1B_1   (n \ra \pi^*)$	&	V	&	89	&	0.005	&	3.83	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+376	&		&	$^1A_2   (n \ra \pi^*)$	&	V	&	86	&		&	4.37	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+377	&		&	$^1A_1  (\pi \ra \pi^*)$	&	V	&	85	&	0.016	&	5.26	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+378	&		&	$^1A_2   (n \ra \pi^*)$	&	V	&	86	&		&	5.72	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+379	&		&	$^1B_2    (n \ra 3s)$	&	R	&	88	&	0.001	&	6.17	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+380	&		&	$^1B_1   (n \ra \pi^*)$	&	V	&	87	&	0.004	&	6.37	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+381	&		&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	90	&	0.010	&	6.75	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+382	&		&	$^3B_1    (n \ra \pi^*)$	&	V	&	97	&		&	3.19	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+383	&		&	$^3A_2    (n \ra \pi^*)$	&	V	&	96	&		&	4.11	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+384	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.34	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+385	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	97	&		&	4.82	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+386	&	Pyridine	&	$^1B_1   (n \ra \pi^*)$	&	V	&	88	&	0.004	&	4.95	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+387	&		&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	86	&	0.028	&	5.14	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+388	&		&	$^1A_2   (n \ra \pi^*)$	&	V	&	87	&		&	5.40	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+389	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	92	&	0.010	&	6.62	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+390	&		&	$^1A_1   (n \ra 3s)$	&	R	&	89	&	0.011	&	6.76	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+391	&		&	$^1A_2   (\pi \ra 3s)$	&	R	&	93	&		&	6.82	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+392	&		&	$^1B_1    (\pi \ra 3p)$	&	R	&	93	&	0.045	&	7.38	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+393	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	90	&	0.291	&	7.39	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+394	&		&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	90	&	0.319	&	7.40	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+395	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.30	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+396	&		&	$^3B_1   (n \ra \pi^*)$	&	V	&	97	&		&	4.46	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+397	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	97	&		&	4.79	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+398	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	97	&		&	5.04	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+399	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	95	&		&	5.36	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+400	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	97	&		&	6.24	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+401	&	Pyrimidine	&	$^1B_1   (n \ra \pi^*)$	&	V	&	88	&	0.005	&	4.44	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+402	&		&	$^1A_2    (n \ra \pi^*)$	&	V	&	88	&		&	4.85	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+403	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	86	&	0.028	&	5.38	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+404	&		&	$^1A_2    (n \ra \pi^*)$	&	V	&	86	&		&	5.92	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+405	&		&	$^1B_1   (n \ra \pi^*)$	&	V	&	86	&	0.005	&	6.26	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+406	&		&	$^1B_2   (n \ra 3s)$	&	R	&	90	&	0.005	&	6.70	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+407	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	91	&	0.036	&	6.88	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+408	&		&	$^3B_1   (n \ra \pi^*)$	&	V	&	96	&		&	4.09	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+409	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.51	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+410	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	96	&		&	4.66	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+411	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	97	&		&	4.96	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+412	&	Pyrrole	&	$^1A_2   (\pi \ra 3s)$	&	R	&	92	&		&	5.24	&	CCSDT/AVTZ	&	Y	\\
+413	&		&	$^1B_1    (\pi \ra 3p)$	&	R	&	92	&	0.015	&	6.00	&	CCSDT/AVTZ	&	Y	\\
+414	&		&	$^1A_2    (\pi \ra 3p)$	&	R	&	93	&		&	6.00	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+415	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	92	&	0.164	&	6.26	&	CCSDT/AVTZ	&	Y	\\
+416	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	86	&	0.001	&	6.30	&	CCSDT/AVTZ	&	Y	\\
+417	&		&	$^1B_2   (\pi \ra 3p)$	&	R	&	92	&	0.003	&	6.83	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+418	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.51	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+419	&		&	$^3A_2   (\pi \ra 3s)$	&	R	&	97	&		&	5.21	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+420	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	97	&		&	5.45	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+421	&		&	$^3B_1   (\pi \ra 3p)$	&	R	&	97	&		&	5.91	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+422	&	SiCl2	&	$^1B_1 (\si \ra \pi^*)$	&	V	&	92	&	0.031	&	3.91	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+423	&		&	$^3B_1 (\si \ra \pi^*)$	&	V	&	98	&		&	2.48	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+424	&	Silylidene	&	$^1A_2 n.d.$	&	R	&	92	&		&	2.11	&	FCI/AVTZ	&	Y	\\
+425	&		&	$^1B_2    n.d.$	&	R	&	88	&	0.033	&	3.78	&	FCI/AVTZ	&	Y	\\
+426	&	Streptocyanine-1	&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	88	&	0.347	&	7.13	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+427	&	                              	&	$^3B_2    (\pi \ra \pi^*)$	&	V	&	98	&		&	5.52	&	FCI/AVTZ	&	Y	\\
+428	&	Streptocyanine-3	&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	87	&	0.755	&	4.82	&	FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+429	&		&	$^3B_2    (\pi \ra \pi^*)$	&	V	&	98	&		&	3.44	&	FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+430	&	Streptocyanine-5	&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	85	&	1.182	&	3.64	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+431	&		&	$^3B_2    (\pi \ra \pi^*)$	&	V	&	97	&		&	2.47	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+432	&	Tetrazine	&	$^1B_{3u}    (n \ra \pi^*)$	&	V	&	89	&	0.006	&	2.47	&	CCSDT/AVTZ	&	Y	\\
+433	&		&	$^1A_u    (n \ra \pi^*)$	&	V	&	87	&		&	3.69	&	CCSDT/AVTZ	&	Y	\\
+434	&		&	$^1A_g    (\text{double})$	&	V	&	0	&		&	4.61	&	NEVPT2/AVTZ	&	N	\\
+435	&		&	$^1B_{1g}    (n \ra \pi^*)$	&	V	&	83	&		&	4.93	&	CCSDT/AVTZ	&	Y	\\
+436	&		&	$^1B_{2u}    (\pi \ra \pi^*)$	&	V	&	85	&	0.055	&	5.21	&	CCSDT/AVTZ	&	Y	\\
+437	&		&	$^1B_{2g}    (n \ra \pi^*)$	&	V	&	81	&		&	5.45	&	CCSDT/AVTZ	&	Y	\\
+438	&		&	$^1A_u    (n \ra \pi^*)$	&	V	&	87	&		&	5.53	&	CCSDT/AVTZ	&	Y	\\
+439	&		&	$^1B_{3g}    (\text{double})$	&	V	&	0	&		&	6.15	&	NEVPT2/AVTZ	&	N	\\
+440	&		&	$^1B_{2g}   (n \ra \pi^*)$	&	V	&	80	&		&	6.12	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+441	&		&	$^1B_{1g}    (n \ra \pi^*)$	&	V	&	85	&		&	6.91	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+442	&		&	$^3B_{3u}    (n \ra \pi^*)$	&	V	&	97	&		&	1.85	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+443	&		&	$^3A_u    (n \ra \pi^*)$	&	V	&	96	&		&	3.45	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+444	&		&	$^3B_{1g}    (n \ra \pi^*)$	&	V	&	97	&		&	4.20	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+445	&		&	$^1B_{1u}    (\pi \ra \pi^*)$	&	V	&	98	&		&	4.49	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+446	&		&	$^3B_{2u}    (\pi \ra \pi^*)$	&	V	&	97	&		&	4.52	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+447	&		&	$^3B_{2g}    (n \ra \pi^*)$	&	V	&	96	&		&	5.04	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+448	&		&	$^3A_u    (n \ra \pi^*)$	&	V	&	96	&		&	5.11	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+449	&		&	$^3B_{3g}    (\text{double})$	&	V	&	5	&		&	5.51	&	NEVPT2/AVTZ	&	N	\\
+450	&		&	$^3B_{1u}    (\pi \ra \pi^*)$	&	V	&	96	&		&	5.42	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+451	&	Thioacetone	&	$^1A_2   (n \ra \pi^*)$	&	V	&	88	&		&	2.53	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+452	&		&	$^1B_2   (n \ra 3s)$	&	R	&	91	&	0.052	&	5.56	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+453	&		&	$^1A_1    (\pi \ra \pi^*)$	&	V	&	90	&	0.242	&	5.88	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+454	&		&	$^1B_2    (n \ra 3p)$	&	R	&	92	&	0.028	&	6.51	&	CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+455	&		&	$^1A_1    (n \ra 3p)$	&	R	&	91	&	0.023	&	6.61	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+456	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	97	&		&	2.33	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+457	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.45	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+458	&	Thioacrolein	&	$^1A''    (n \ra \pi^*)$	&	V	&	86	&	0.000	&	2.11	&	CCSDT/AVTZ	&	Y	\\
+459	&		&	$^3A''    (n \ra \pi^*)$	&	V	&	96	&		&	1.91	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+460	&	Thioformaldehyde 	&	$^1A_2    (n \ra \pi^*)$	&	V	&	89	&		&	2.22	&	FCI/AVTZ	&	Y	\\
+461	&	                              	&	$^1B_2    (n \ra 3s)$	&	R	&	92	&	0.012	&	5.96	&	FCI/AVTZ	&	Y	\\
+462	&	                              	&	$^1A_1    (\pi \ra \pi^*)$	&	V	&	90	&	0.178	&	6.38	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+463	&	                              	&	$^3A_2    (n \ra \pi^*)$	&	V	&	97	&		&	1.94	&	FCI/AVTZ	&	Y	\\
+464	&	                              	&	$^3A_1    (\pi \ra \pi^*)$	&	V	&	98	&		&	3.43	&	FCI/AVTZ	&	Y	\\
+465	&	                              	&	$^3B_2    (n \ra 3s)$	&	R	&	97	&		&	5.72	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+466	&	                              	&	$^1A_2 [F]    (n \ra \pi^*)$	&	V	&	87	&		&	1.95	&	FCI/AVTZ	&	Y	\\
+467	&	Thiophene	&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	87	&	0.070	&	5.64	&	CCSDT/AVTZ	&	Y	\\
+468	&		&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	91	&	0.079	&	5.98	&	CCSDT/AVTZ	&	Y	\\
+469	&		&	$^1A_2   (\pi \ra 3s)$	&	R	&	92	&		&	6.14	&	CCSDT/AVTZ	&	Y	\\
+470	&		&	$^1B_1   (\pi \ra 3p)$	&	R	&	90	&	0.010	&	6.14	&	CCSDT/AVTZ	&	Y	\\
+471	&		&	$^1A_2   (\pi \ra 3p)$	&	R	&	91	&		&	6.21	&	CCSDT/AVTZ	&	Y	\\
+472	&		&	$^1B_1    (\pi \ra 3s)$	&	R	&	92	&	0.000	&	6.49	&	CCSDT/AVTZ	&	Y	\\
+473	&		&	$^1B_2    (\pi \ra 3p)$	&	R	&	92	&	0.082	&	7.29	&	CCSDT/AVTZ	&	Y	\\
+474	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	86	&	0.314	&	7.31	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
+475	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.97	&	FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+476	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	97	&		&	4.76	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+477	&		&	$^3B_1   (\pi \ra 3p)$	&	R	&	96	&		&	5.93	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+478	&		&	$^3A_2   (\pi \ra 3s)$	&	R	&	97	&		&	6.08	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+479	&	Thiopropynal	&	$^1A''    (n \ra \pi^*)$	&	V	&	87	&	0.000	&	2.03	&	CCSDT/AVTZ	&	Y	\\
+480	&		&	$^3A''     (n \ra \pi^*)$	&	V	&	97	&		&	1.80	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+481	&	Triazine	&	$^1A_1''   (n \ra \pi^*)$	&	V	&	88	&		&	4.72	&	CCSDT/AVTZ	&	Y	\\
+482	&		&	$^1A_2''   (n \ra \pi^*)$	&	V	&	88	&	0.014	&	4.75	&	CCSDT/AVTZ	&	Y	\\
+483	&		&	$^1E''   (n \ra \pi^*)$	&	V	&	88	&		&	4.78	&	CCSDT/AVTZ	&	Y	\\
+484	&		&	$^1A_2'   (\pi \ra \pi^*)$	&	V	&	85	&		&	5.75	&	CCSDT/AVTZ	&	Y	\\
+485	&		&	$^1A_1'   (\pi \ra \pi^*)$	&	V	&	90	&		&	7.24	&	CCSDT/AVTZ	&	Y	\\
+486	&		&	$^1E'   (n \ra 3s)$	&	R	&	90	&	0.016	&	7.32	&	CCSDT/AVTZ	&	Y	\\
+487	&		&	$^1E''   (n \ra \pi^*)$	&	V	&	82	&		&	7.78	&	CCSDT/AVTZ	&	Y	\\
+488	&		&	$^1E'   (\pi \ra \pi^*)$	&	V	&	90	&	0.451	&	7.94	&	CCSDT/AVTZ	&	Y	\\
+489	&		&	$^3A_2''   (n \ra \pi^*)$	&	V	&	96	&		&	4.33	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+490	&		&	$^3E''   (n \ra \pi^*)$	&	V	&	96	&		&	4.51	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+491	&		&	$^3A_1''   (n \ra \pi^*)$	&	V	&	96	&		&	4.73	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+492	&		&	$^3A_1'   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.85	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+493	&		&	$^3E'   (\pi \ra \pi^*)$	&	V	&	96	&		&	5.59	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+494	&		&	$^3A_2'   (\pi \ra \pi^*)$	&	V	&	97	&		&	6.62	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+495	&	Water 	&	$^1B_1    (n \ra 3s)$	&	R	&	93	&	0.054	&	7.62	&	FCI/AVTZ	&	Y	\\
+496	&	                              	&	$^1A_2    (n \ra 3p)$	&	R	&	93	&		&	9.41	&	FCI/AVTZ	&	Y	\\
+497	&	                              	&	$^1A_1    (n \ra 3s)$	&	R	&	93	&	0.100	&	9.99	&	FCI/AVTZ	&	Y	\\
+498	&	                              	&	$^3B_1    (n \ra 3s)$	&	R	&	98	&		&	7.25	&	FCI/AVTZ	&	Y	\\
+499	&	                              	&	$^3A_2    (n \ra 3p)$	&	R	&	98	&		&	9.24	&	FCI/AVTZ	&	Y	\\
+500	&		&	$^3A_1    (n \ra 3s)$	&	R	&	98	&		&	9.54	&	FCI/AVTZ	&	Y	\\
 \end{longtable}
 \end{ThreePartTable}
 
+
+\hl{Ajouter la tables des TBEs radicaux}
+
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \section{Benchmarks}
 \label{sec:bench}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-In this section, we report a comprehensive benchmark of various lower-order methods on the entire QUEST dataset.
-Statistical quantities are reported in Table \ref{tab:stat}.
-Additionally, we also provide a specific analysis for each type of excited states.
-Hence, the statistical values are reported for various types of excited states and molecular sizes for the MSE and MAE.
-The distribution of the errors in vertical excitation energies (with respect to the TBE/aug-cc-pVTZ reference values) are represented in Fig.~\ref{fig:QUEST_stat} for all the safe excitations of the entire QUEST database.
+In this section, we report a comprehensive benchmark of various lower-order methods on the entire QUEST dataset for closed-shell compounds. Statistical quantities are reported in Table \ref{tab:stat}, whereas full data are given in the {\SupInf}.
+Additionally, we also provide a specific analysis for each type of excited states. Hence, the statistical values are reported for various types of excited states and molecular sizes for the MSE and MAE. The distribution of the errors in vertical excitation energies 
+(with respect to the TBE/aug-cc-pVTZ reference values) are represented in Fig.~\ref{fig:QUEST_stat} for all the safe excitations not having a dominant double excitation character.
+
+\hl{T2: updater la Table avec le nouvel .xls + generer graphe en SI idem Fig 4 pour les subset S/T V/R npi/pp 1-3 / 4 / 5-6 / 7-10}
 
 \begin{sidewaystable}
 \scriptsize
@@ -1106,29 +1230,37 @@ MAE			&				& 0.22	& 0.16	& 0.22	& 0.11	& 0.12	& 0.05	& 0.04	& 0.02	& 0.20	& 0.22
 \begin{figure}
 	\centering
 	\includegraphics[width=0.9\textwidth]{histograms}
-	\caption{Distribution of the error (in eV) in excitation energies (with respect to TBE/aug-cc-pVTZ values) for various methods for the entire QUEST database.
-	Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
+	\caption{Distribution of the error (in eV) in excitation energies (with respect to TBE/aug-cc-pVTZ values) for various methods for the entire QUEST database considering only closed-shell compounds.
+	Only the TBEs that are both safe and not related to double excited states are considered (see Table \ref{tab:TBE}).
 	See Table \ref{tab:stat} for the values of the corresponding statistical quantities.
-	QC and TM indicate that Q-CHEM and TURBOMOLE scaling factor are considered, respectively.
+	QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively. The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.
 	\label{fig:QUEST_stat}}
 \end{figure}
 
-The most striking feature from the statistical indicators gathered in Table \ref{tab:stat} is the overall accuracy of CC3 with MAEs and MSEs systematically below the chemical accuracy threshold, irrespectively of the nature of the transition and the size of the molecule.
-CCSDR(3) are CCCSDT-3 can also be regarded as excellent performers with overall MAEs below $0.05$ eV, though one would notice a slight degradation of their performances for the $n  \ra \pis$ excitations and the largest subset of molecules.
+The most striking feature from the statistical indicators gathered in Table \ref{tab:stat} is the overall accuracy of CC3 with MAEs and MSEs systematically below the chemical accuracy threshold (errors $<$ 0.043 eV), irrespectively of the nature of the transition and the size of the molecule.
+CCSDR(3) are CCCSDT-3 can also be regarded as excellent performers with overall MAEs below $0.05$ eV, though one would notice a slight degradation of their performances for the $n  \ra \pis$ excitations and the largest molecules of the database.
 The other third-order method, ADC(3), which enjoys a lower computational cost, is significantly less accuracy and does not really improve upon its second-order analog, even for the largest systems considered here, observation in line with a previous analysis by some of the authors \cite{Loos_2020d}.
-Nonetheless, ADC(3)'s accuracy improves in larger compounds.
-The ADC(2.5) composite method introduced in Ref.~\cite{Loos_2020d}, which corresponds to grossly average the ADC(2) and ADC(3) values, yield an appreciable accuracy improvement, as shown in Fig.~\ref{fig:QUEST_stat}.
-Concerning the second-order methods, in terms of MAEs, we have the following ranking: EOM-MP2 $\approx$ CIS(D) $<$ CC2 $\approx$ ADC(2) $<$ CCSD $\approx$ STEOM-CCSD which fits our previous conclusions on the specific subsets. \cite{Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020d}
-A very similar ranking is obtained when one looks at the MSEs.
-It is noteworthy that the performances of EOM-MP2 and CCSD are getting notably worse when the system size increases, while CIS(D) and STEOM-CCSD have a very stable behavior with respect to system size. Oppositely, the overall accuracy of CC2 and ADC(2) do improve for larger molecules.
-For the scaled methods [SOS-ADC(2), SOS-CC2, and SCS-CC2], the TURBOMOLE scaling factors do not seem to improve things upon the unscaled versions, while the Q-CHEM scaling factors for ADC(2) provide a small, yet significant improvement for this set of molecules.
-Of course, one of the remaining open questions regarding all these methods is their accuracy for even larger systems.
+Nonetheless, ADC(3)'s accuracy improves in larger compounds, with a MAE of 0.24 eV (0.16 eV) for the subsets of the most compact (extended) compounds considered herein. The ADC(2.5) composite method introduced in Ref.~\cite{Loos_2020d}, which corresponds to grossly average the ADC(2) and ADC(3) 
+values, yield an appreciable accuracy improvement, as shown in Fig.~\ref{fig:QUEST_stat}.  We indeed note that the MAE of 0.07 eV obtained for ``large'' compounds is comparable to the one obtained with CCSDR(3) and CCSDT-3 for these molecules.  All these third-order methods
+are rather equally efficient for valence and Rydberg transitions.
+
+Concerning the second-order methods, the only ones that one can apply on larger compounds, in terms of MAEs, we have the following ranking: EOM-MP2 $\approx$ CIS(D) $<$ CC2 $\approx$ ADC(2) $<$ CCSD $\approx$ STEOM-CCSD which fits our previous conclusions on the specific 
+subsets. \cite{Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020d} A very similar ranking is obtained when one looks at the MSEs. It is noteworthy that the performances of EOM-MP2 and CCSD are getting notably worse when the system size increases, while CIS(D) and STEOM-CCSD 
+have a very stable behavior with respect to system size.  Indeed, the EOM-MP2 MAE attains 0.42 eV for the 7--10 (non H) molecules, whereas the CCSD tendency to overshoot the transition energies yield a MSE of 0.22 eV for the same set, a rather large error. For CCSD, this conclusion
+fits well benchmarks presented previously by other groups as well \cite{Schreiber_2008,Caricato_2010,Watson_2013,Kannar_2014,Kannar_2017,Dutta_2018}. For instance K\'ann\'ar and Szalay obtained a MAE of 0.18 eV on Thiel's set for the states showing a largely dominant single excitation character.
+The degradation of the accuracy of CCSD with system size might partially explain the similar (though less pronounced) trend obtained for CCSDR(3).  Regarding the apparently better performances of  STEOM-CCSD as compared to CCSD, we recall that several challenging states have been naturally 
+removed from the STEOM-CCSD statistics because the active character percentage was lower than $98\%$   (see above). In contrast to EOM-MP2 and CCSD, the overall accuracy of CC2 and ADC(2) does significantly improve for larger molecules, the performances of 
+the two methods being similar, as expected \cite{Harbach_2014}.  It is noteworthy that these two methods show similar accuracies for singlet and triplet transitions, but are significantly less accurate for the Rydberg transitions, as already pointed out previously \cite{Kannar_2017} Both CC2 and ADC(2) therefore
+offer very good cost-to-accuracy ratio for large compounds, which explains their popularity \cite{Hattig_2005c,Goerigk_2010a,Send_2011a,Winter_2013,Jacquemin_2015b,Oruganti_2016} For the scaled methods [SOS-ADC(2), SOS-CC2, and SCS-CC2], the TURBOMOLE scaling factors do not seem to 
+improve things upon the unscaled versions, while the Q-CHEM scaling factors for ADC(2) provide a small, yet significant improvement for this set of molecules. Of course, one of the remaining open questions regarding all these methods is their accuracy for even larger systems.
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \section{The QUESTDB website}
 \label{sec:website}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
+%DJ: Pas relu ceci
+
 {
 \newcommand{\meth}{\text{meth}}
 \newcommand{\err}{e}
@@ -1250,18 +1382,24 @@ and the value is considered as not safe when one or more value as not safe
 \section{Concluding remarks}
 \label{sec:ccl}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-In the present review article, we have presented and extended the QUEST database of highly-accurate excitation energies for molecules systems \cite{Loos_2020a,Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c} that we started building in 2018 and that is now composed by more than 400 vertical excitations.
-In particular, we have detailed the specificities of our protocol by providing computational details regarding geometries, basis sets, as well as reference and benchmarked computational methods.
-The content of our five QUEST subsets has been presented in details, and for each of the them, we have provided the number of reference excitation energies, the nature and size of the molecules, the list of benchmarked methods, as well as other specificities.
-Importantly, we have proposed a new method to faithfully estimate the extrapolation error in SCI calculations.
-This new method based on Gaussian random variables has been tested by computing additional FCI values for five- and six-membered rings.
+In the present review article, we have presented and extended the QUEST database of highly-accurate excitation energies for molecules systems \cite{Loos_2020a,Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c} that we started building 
+in 2018 and that is now composed by more than 500 vertical excitations, many of which can be reasonably considered as within a few hundredths of the FCI limit for the considered (accurate) geometry and basis set (\emph{aug}-cc-pVTZ).
+In particular, we have detailed the specificities of our protocol by providing computational details regarding geometries, basis sets, as well as reference and benchmarked computational methods. The content of our five QUEST subsets has 
+been presented in details, and for each of the them, we have provided the number of reference excitation energies, the nature and size of the molecules, the list of benchmarked methods, as well as other specificities. Importantly, we have 
+proposed a new method to faithfully estimate the extrapolation error in SCI calculations. This new method based on Gaussian random variables has been tested by computing additional FCI values for five- and six-membered rings.
 After having discussed the generation of our TBEs, we have reported a comprehensive benchmark of a significant number of methods on the entire QUEST set with, in addition, a specific analysis for each type of excited states.
 Finally, the main features of the website specifically designed to gather the entire data generated during these last few years have been presented and discussed.
 
-Regarding future improvements and extensions, we would like to mention that although our present goal is to produce chemically accurate vertical excitation energies, we are currently devoting great efforts to obtain highly-accurate excited-state properties as such dipoles and oscillator strengths for molecules of small and medium sizes \cite{Chrayteh_2021,Sarkar_2021}.
-Reference ground-state properties (such as correlation energies and atomization energies) are also being currently produced \cite{Scemama_2020,Loos_2020f}.
-Besides this, because computing 450 (or so) excitation energies can be a costly exercise, we are planning on developing a ``diet set'' following the philosophy of the ``diet GMTKN55'' set proposed recently by Gould \cite{Gould_2018b}.
-We hope to report on this in the new future.
+Paraphrasing Thiel's conclusions \cite{Schreiber_2008}, it is our hope that not only the QUEST database will be used for further benchmarking and testing, but that other research groups will also improve it, providing not only corrections
+(inevitable in such large set of data), but more importantly extensions with both improved estimates for some compounds and states, or new molecules. In that framework, we provide beyond the website, a file with all our benchmark 
+data in the {\SupInf}.
+
+Regarding future improvements and extensions, we would like to mention that although our present goal is to produce chemically accurate vertical excitation energies, we are currently devoting great efforts to obtain highly-accurate 
+excited-state properties as such dipoles and oscillator strengths for molecules of small and medium sizes \cite{Chrayteh_2021,Sarkar_2021}, so as to complete previous efforts aiming at determining accurate excited state geometries
+\cite{Budzak_2017,Jacquemin_2018}. Reference ground-state properties (such as correlation energies and atomization energies) are also being currently produced \cite{Scemama_2020,Loos_2020f}.
+%DJ aussi Žnergie de correlation ? Bien de les citer non ? Plus fondamental ?
+Besides this, because computing 500 (or so) excitation energies can be a costly exercise even with effective computational approaches, we are planning on developing a ``diet set'' following the philosophy of the ``diet GMTKN55'' set 
+proposed recently by Gould \cite{Gould_2018b}. We hope to report on this in the new future.
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \section*{acknowledgements}
@@ -1271,6 +1409,8 @@ AS, MC, and PFL thank the European Research Council (ERC) under the European Uni
 Funding from the \textit{``Centre National de la Recherche Scientifique''} is also acknowledged. 
 DJ acknowledges the \textit{R\'egion des Pays de la Loire} for financial support and the CCIPL computational center for ultra-generous allocation of computational time.
 
+\hl{DECRIRE LES SI}
+
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \section*{conflict of interest}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -1319,6 +1459,14 @@ is a CNRS researcher at the Laboratoire de Chimie et Physique Quantiques at the
 \end{biography}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{biography}[DJacquemin]{D.~Jacquemin}
+received his PhD in Chemistry from the University of Namur in 1998, before moving to the University of Florida for his postdoctoral stay. He is currently full Professor at the University of Nantes (France). 
+His research is focused on modeling electronically excited-state processes in organic and inorganic dyes as well as photochromes using a large panel of \emph{ab initio} approaches. His group collaborates with many experimental and theoretical groups. 
+He is the author of more than 500 scientific papers. He has been ERC grantee (2011--2016), member of Institut Universitaire de France (2012--2017) and received the WATOC's Dirac Medal (2014).
+\end{biography}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \begin{biography}[PFLoos]{P.-F.~Loos}
 received his Ph.D.~in Computational and Theoretical Chemistry from the Universit\'e Henri Poincar\'e (Nancy, France) in 2008. 
@@ -1328,14 +1476,6 @@ Since 2017, he holds a researcher position from the \textit{``Centre National de
 \end{biography}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-\begin{biography}[DJacquemin]{D.~Jacquemin}
-received his PhD in Chemistry from the University of Namur in 1998, before moving to the University of Florida for his postdoctoral stay. He is currently full Professor at the University of Nantes (France). 
-His research is focused on modeling electronically excited-state processes in organic and inorganic dyes as well as photochromes using a large panel of \emph{ab initio} approaches. His group collaborates with many experimental and theoretical groups. 
-He is the author of more than 500 scientific papers. He has been ERC grantee (2011--2016), member of Institut Universitaire de France (2012--2017) and received the WATOC's Dirac Medal (2014).
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 \graphicalabstract{TOC}{QUEST: a dataset of highly-accurate excitation energies.}