From 0434a815afd38474604e6fe94bf6f5bab905c306 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sun, 22 Nov 2020 22:20:06 +0100 Subject: [PATCH] Done with Draft 2 --- Data/QUESTDB.nb | 272 ++++++------ Data/TBE.dat | 878 ++++++++++++++++++------------------- Manuscript/QUEST_WIREs.tex | 183 ++++---- 3 files changed, 671 insertions(+), 662 deletions(-) diff --git a/Data/QUESTDB.nb b/Data/QUESTDB.nb index 4fd91b2..81ff969 100644 --- a/Data/QUESTDB.nb +++ b/Data/QUESTDB.nb @@ -10,10 +10,10 @@ NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 158, 7] -NotebookDataLength[ 8476274, 172115] -NotebookOptionsPosition[ 8423460, 171316] -NotebookOutlinePosition[ 8423924, 171335] -CellTagsIndexPosition[ 8423881, 171332] +NotebookDataLength[ 8477020, 172125] +NotebookOptionsPosition[ 8424206, 171326] +NotebookOutlinePosition[ 8424670, 171345] +CellTagsIndexPosition[ 8424627, 171342] WindowFrame->Normal*) (* Beginning of Notebook Content *) @@ -55463,11 +55463,14 @@ Cell[BoxData[ "\[IndentingNewLine]", RowBox[{"\"\\"", "\[Rule]", "\"\<(\\\\pi \\\\ra 3p)\>\""}], ",", "\[IndentingNewLine]", - RowBox[{"\"\\"", "\[Rule]", "\"\<(\\\\si \\\\ra \\\\pi^*)\>\""}], - ",", "\[IndentingNewLine]", + RowBox[{ + "\"\\"", "\[Rule]", "\"\<(\\\\sigma \\\\ra \\\\pi^*)\>\""}], ",", + "\[IndentingNewLine]", RowBox[{"\"\\"", "\[Rule]", "\"\<(\\\\text{double})\>\""}], ",", "\[IndentingNewLine]", - RowBox[{"\"\\"", "\[Rule]", "\"\<\>\""}]}], + RowBox[{"\"\\"", "\[Rule]", "\"\<\>\""}], ",", + "\[IndentingNewLine]", + RowBox[{"\"\\"", "\[Rule]", "\"\<(\\\\text{n.d.})\>\""}]}], "\[IndentingNewLine]", "}"}]}]}], ";"}]], "Input", CellChangeTimes->{{3.814677512246722*^9, 3.814677526278496*^9}, { 3.8146776017760363`*^9, 3.8146776049474697`*^9}, 3.8146776842626247`*^9, { @@ -55483,8 +55486,11 @@ Cell[BoxData[ 3.814706292670848*^9}, {3.814706403938774*^9, 3.8147064161677017`*^9}, 3.814771730979707*^9, {3.814893615698779*^9, 3.814893640795529*^9}, { 3.814893838727906*^9, 3.814893877663913*^9}, {3.8148939556004543`*^9, - 3.8148939946153173`*^9}, {3.814894084427429*^9, 3.8148940854923763`*^9}}, - CellLabel->"In[31]:=",ExpressionUUID->"1429512e-aef2-479c-943f-5fc9e5dd82f2"], + 3.8148939946153173`*^9}, {3.814894084427429*^9, 3.8148940854923763`*^9}, { + 3.8150652219945374`*^9, 3.8150652224337053`*^9}, 3.8150652686148853`*^9, { + 3.815065422776189*^9, 3.815065432439683*^9}, {3.815065494326241*^9, + 3.815065542947205*^9}}, + CellLabel->"In[20]:=",ExpressionUUID->"1429512e-aef2-479c-943f-5fc9e5dd82f2"], Cell[CellGroupData[{ @@ -55551,7 +55557,7 @@ GTLHGKlGnQVKm2bH4XL5tA3KS86uoXXQfg8NBfVBGF8Ye4W5npEIZBn9xIim IQ4d2v00mtGVVcyBcp6XCzWSVRG0lvqKYMVjuvObsUPXPg+praTwhzGvSiGG 2eq7PzgheyJyJU5+a39UFav15kNZ7KQM0qYE8R+0tvRa "], - CellLabel->"In[32]:=",ExpressionUUID->"d31f3186-4c9d-404c-a9f2-e83fcd651df4"], + CellLabel->"In[21]:=",ExpressionUUID->"d31f3186-4c9d-404c-a9f2-e83fcd651df4"], Cell[BoxData[ TagBox[GridBox[{ @@ -55689,9 +55695,9 @@ Cell[BoxData[ {"21", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", \ "\<\"$^1A'\[NonBreakingSpace] (\\\\text{double})$\"\>", "\<\"&\"\>", \ "\<\"V\"\>", "\<\"&\"\>", - "75", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"7.87\"\>", "\<\"&\"\ -\>", "\<\"exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\ -\"Y\"\>", "\<\"\\\\\\\\\"\>"}, + "75", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \ +"\<\"7.87\"\>", "\<\"&\"\>", "\<\"exFCI/6-31+G(d) + [CC3/AVTZ - \ +CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"22", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A''\ \[NonBreakingSpace] (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\ \"&\"\>", @@ -55774,9 +55780,9 @@ Cell[BoxData[ \>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"33", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{1u} (n \\\\ra \ \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", - "88", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"4.34\"\>", "\<\"&\"\ -\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\ -\"Y\"\>", "\<\"\\\\\\\\\"\>"}, + "88", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \ +"\<\"4.34\"\>", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - \ +CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"34", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{2g} \ \[NonBreakingSpace] (n \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\ \"&\"\>", @@ -55791,9 +55797,9 @@ Cell[BoxData[ \>", "\<\"\\\\\\\\\"\>"}, {"36", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{1u} (n \\\\ra \ \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", - "82", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"5.24\"\>", "\<\"&\"\ -\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\ -\"N\"\>", "\<\"\\\\\\\\\"\>"}, + "82", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \ +"\<\"5.24\"\>", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - \ +CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"N\"\>", "\<\"\\\\\\\\\"\>"}, {"37", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_u (n \\\\ra \ \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "83", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"5.34\"\>", "\<\"&\"\>", \ @@ -55892,7 +55898,7 @@ Cell[BoxData[ \[NonBreakingSpace] (\\\\text{double})$\"\>", "\<\"&\"\>", "\<\"V\"\>", \ "\<\"&\"\>", RowBox[{ - "IntegerPart", "[", "\<\"n.d.\"\>", + "IntegerPart", "[", "\<\"(\\\\text{n.d.})\"\>", "]"}], "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"10.55\"\>", \ "\<\"&\"\>", "\<\"XMS-CASPT2/AVTZ\"\>", "\<\"&\"\>", "\<\"N\"\>", "\<\"\\\\\\\ \\\"\>"}, @@ -56089,8 +56095,8 @@ Cell[BoxData[ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \"\>", "\<\"&\"\>", \ -"\<\"$^1\\\\Sigma^+\[NonBreakingSpace] n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", \ -"\<\"&\"\>", +"\<\"$^1\\\\Sigma^+\[NonBreakingSpace] (\\\\text{n.d.})$\"\>", "\<\"&\"\>", \ +"\<\"R\"\>", "\<\"&\"\>", "91", "\<\"&\"\>", "\<\"0.003\"\>", "\<\"&\"\>", "\<\"10.95\"\>", "\<\"&\ \"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"90", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \ @@ -56099,8 +56105,8 @@ Cell[BoxData[ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \"\>", "\<\"&\"\>", \ -"\<\"$^1\\\\Sigma^+\[NonBreakingSpace] n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", \ -"\<\"&\"\>", +"\<\"$^1\\\\Sigma^+\[NonBreakingSpace] (\\\\text{n.d.})$\"\>", "\<\"&\"\>", \ +"\<\"R\"\>", "\<\"&\"\>", "92", "\<\"&\"\>", "\<\"0.200\"\>", "\<\"&\"\>", "\<\"11.52\"\>", "\<\"&\ \"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"91", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \ @@ -56109,7 +56115,7 @@ Cell[BoxData[ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Pi\[NonBreakingSpace] \ -n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", +(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "92", "\<\"&\"\>", "\<\"0.106\"\>", "\<\"&\"\>", "\<\"11.72\"\>", "\<\"&\ \"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"92", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \ @@ -56156,7 +56162,8 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3\\\\Sigma^+ \ -\[NonBreakingSpace] n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", +\[NonBreakingSpace] (\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", \ +"\<\"&\"\>", "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"10.47\"\>", \ "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \ "\<\"\\\\\\\\\"\>"}, @@ -56180,38 +56187,38 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"7.06\"\>", "\<\"&\"\>", \ "\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\ \<\"\\\\\\\\\"\>"}, - {"101", "\<\"&\"\>", "\<\"CCl2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\si \ + {"101", "\<\"&\"\>", "\<\"CCl2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\sigma \ \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "93", "\<\"&\"\>", "\<\"0.002\"\>", "\<\"&\"\>", "\<\"2.59\"\>", \ "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\ \<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, - {"102", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_2 n.d.$\"\>", "\<\ -\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", + {"102", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_2 \ +(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "88", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"4.40\"\>", "\<\"&\"\>", \ "\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\ \<\"\\\\\\\\\"\>"}, - {"103", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\si \\\\ra \ -\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", + {"103", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\sigma \ +\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"1.22\"\>", "\<\"&\"\>", \ "\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\ \<\"\\\\\\\\\"\>"}, - {"104", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_2 n.d.$\"\>", "\<\ -\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", + {"104", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_2 \ +(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "96", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"4.31\"\>", "\<\"&\"\>", \ "\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\ \<\"\\\\\\\\\"\>"}, - {"105", "\<\"&\"\>", "\<\"CClF\"\>", "\<\"&\"\>", "\<\"$^1A\\\" (\\\\si \ -\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", + {"105", "\<\"&\"\>", "\<\"CClF\"\>", "\<\"&\"\>", "\<\"$^1A\\\" \ +(\\\\sigma \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "93", "\<\"&\"\>", "\<\"0.007\"\>", "\<\"&\"\>", "\<\"3.57\"\>", \ "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\ \<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, - {"106", "\<\"&\"\>", "\<\"CF2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\si \ + {"106", "\<\"&\"\>", "\<\"CF2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\sigma \ \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "94", "\<\"&\"\>", "\<\"0.034\"\>", "\<\"&\"\>", "\<\"5.09\"\>", \ "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \ "\<\"\\\\\\\\\"\>"}, - {"107", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\si \\\\ra \ -\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", + {"107", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\sigma \ +\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"2.77\"\>", "\<\"&\"\>", \ "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"108", "\<\"&\"\>", "\<\"Cyanoacetylene\"\>", "\<\"&\"\>", \ @@ -56434,8 +56441,8 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "4", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"3.13\"\>", "\<\"&\"\>", \ "\<\"NEVPT2/AVTZ\"\>", "\<\"&\"\>", "\<\"N\"\>", "\<\"\\\\\\\\\"\>"}, {"149", "\<\"&\"\>", "\<\"Cyclopropene \"\>", "\<\"&\"\>", "\<\"$^1B_1\ -\[NonBreakingSpace] (\\\\si \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \ -"\<\"V\"\>", "\<\"&\"\>", +\[NonBreakingSpace] (\\\\sigma \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\ +\>", "\<\"&\"\>", "92", "\<\"&\"\>", "\<\"0.001\"\>", "\<\"&\"\>", "\<\"6.68\"\>", \ "\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \ "\<\"\\\\\\\\\"\>"}, @@ -56464,7 +56471,7 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_1\[NonBreakingSpace] \ -(\\\\si \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", +(\\\\sigma \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"6.45\"\>", "\<\"&\"\>", \ "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"153", "\<\"&\"\>", "\<\"Cyclopropenone\"\>", "\<\"&\"\>", "\<\"$^1B_1\ @@ -56619,8 +56626,8 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", \ "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"179", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_2 \ -\[NonBreakingSpace] (\\\\si \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \ -"\<\"V\"\>", "\<\"&\"\>", +\[NonBreakingSpace] (\\\\sigma \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\ +\>", "\<\"&\"\>", "90", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"7.27\"\>", "\<\"&\"\>", \ "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", \ "\<\"\\\\\\\\\"\>"}, @@ -56792,8 +56799,8 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ -\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Sigma_g^+ n.d.$\"\>", "\<\ -\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", +\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Sigma_g^+ \ +(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "92", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"12.98\"\>", \ "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \ "\<\"\\\\\\\\\"\>"}, @@ -56803,7 +56810,7 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Pi_u \[NonBreakingSpace] \ -n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", +(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "82", "\<\"&\"\>", "\<\"0.458\"\>", "\<\"&\"\>", "\<\"13.03\"\>", "\<\"&\ \"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"205", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \ @@ -56811,8 +56818,8 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ -\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Sigma_u^+ n.d.$\"\>", "\<\ -\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", +\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Sigma_u^+ \ +(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "92", "\<\"&\"\>", "\<\"0.296\"\>", "\<\"&\"\>", "\<\"13.09\"\>", "\<\"&\ \"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"206", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \ @@ -56821,7 +56828,7 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Pi_u\[NonBreakingSpace] \ -n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", +(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "87", "\<\"&\"\>", "\<\"0.\"\>", "\<\"&\"\>", "\<\"13.46\"\>", \ "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \ "\<\"\\\\\\\\\"\>"}, @@ -56972,8 +56979,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ -\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_1\[NonBreakingSpace] n.d.$\ -\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", +\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_1\[NonBreakingSpace] \ +(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "90", "\<\"&\"\>", "\<\"0.001\"\>", "\<\"&\"\>", "\<\"9.22\"\>", \ "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \ "\<\"\\\\\\\\\"\>"}, @@ -56990,8 +56997,9 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", {"225", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_1\ \[NonBreakingSpace] (\\\\text{double})$\"\>", "\<\"&\"\>", "\<\"V\"\>", \ "\<\"&\"\>", - "5", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"10.35\"\>", "\<\"&\"\ -\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, + "5", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \ +"\<\"10.35\"\>", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \ +"\<\"\\\\\\\\\"\>"}, {"226", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ @@ -56999,8 +57007,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3A_2\[NonBreakingSpace] (n \\\ \\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", - "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"3.58\"\>", "\<\"&\"\>", - "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, + "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"3.58\"\>", "\<\"&\"\>", \ +"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"227", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ @@ -57042,8 +57050,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ -\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_1\[NonBreakingSpace] n.d.$\ -\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", +\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_1\[NonBreakingSpace] \ +(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"8.42\"\>", "\<\"&\"\>", \ "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"232", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \ @@ -57218,13 +57226,13 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"6.30\"\>", "\<\"&\"\>", \ "\<\"CCSDT/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, - {"260", "\<\"&\"\>", "\<\"HCCl\"\>", "\<\"&\"\>", "\<\"$^1A\\\" (\\\\si \ -\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", + {"260", "\<\"&\"\>", "\<\"HCCl\"\>", "\<\"&\"\>", "\<\"$^1A\\\" \ +(\\\\sigma \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "94", "\<\"&\"\>", "\<\"0.003\"\>", "\<\"&\"\>", "\<\"1.98\"\>", \ "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \ "\<\"\\\\\\\\\"\>"}, - {"261", "\<\"&\"\>", "\<\"HCF\"\>", "\<\"&\"\>", "\<\"$^1A\\\" (\\\\si \\\ -\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", + {"261", "\<\"&\"\>", "\<\"HCF\"\>", "\<\"&\"\>", "\<\"$^1A\\\" (\\\\sigma \ +\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "95", "\<\"&\"\>", "\<\"0.006\"\>", "\<\"&\"\>", "\<\"2.49\"\>", \ "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \ "\<\"\\\\\\\\\"\>"}, @@ -57289,8 +57297,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "90", "\<\"&\"\>", "\<\"0.001\"\>", "\<\"&\"\>", "\<\"1.59\"\>", \ "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \ "\<\"\\\\\\\\\"\>"}, - {"274", "\<\"&\"\>", "\<\"HSiF\"\>", "\<\"&\"\>", "\<\"$^1A'' (\\\\si \\\ -\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", + {"274", "\<\"&\"\>", "\<\"HSiF\"\>", "\<\"&\"\>", "\<\"$^1A'' (\\\\sigma \ +\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "93", "\<\"&\"\>", "\<\"0.024\"\>", "\<\"&\"\>", "\<\"3.05\"\>", \ "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \ "\<\"\\\\\\\\\"\>"}, @@ -57618,21 +57626,21 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", {"324", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{3u} \ \[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \ "\<\"V\"\>", "\<\"&\"\>", - "90", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"6.19\"\>", "\<\"&\"\ -\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\ -\"N\"\>", "\<\"\\\\\\\\\"\>"}, + "90", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \ +"\<\"6.19\"\>", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - \ +CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"N\"\>", "\<\"\\\\\\\\\"\>"}, {"325", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{1u} \ \[NonBreakingSpace] (\\\\pi \\\\ra 3s)$\"\>", "\<\"&\"\>", "\<\"R\"\>", \ "\<\"&\"\>", - "91", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"6.33\"\>", "\<\"&\"\ -\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\ -\"Y\"\>", "\<\"\\\\\\\\\"\>"}, + "91", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \ +"\<\"6.33\"\>", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - \ +CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"326", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{2u} \ \[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \ "\<\"V\"\>", "\<\"&\"\>", - "90", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"6.42\"\>", "\<\"&\"\ -\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\ -\"Y\"\>", "\<\"\\\\\\\\\"\>"}, + "90", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \ +"\<\"6.42\"\>", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - \ +CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"327", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{1g} \ \[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \ "\<\"V\"\>", "\<\"&\"\>", @@ -57699,8 +57707,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ \[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \ -\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1A' \[NonBreakingSpace] n.d.$\ -\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", +\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1A' \[NonBreakingSpace] \ +(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "90", "\<\"&\"\>", "\<\"0.006\"\>", "\<\"&\"\>", "\<\"6.29\"\>", \ "\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", \ "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, @@ -57745,8 +57753,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \ "\<\"\\\\\\\\\"\>"}, {"345", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A' \ -\[NonBreakingSpace] n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", - "92", "\<\"&\"\>", "\<\"0.038\"\>", "\<\"&\"\>", "\<\"6.27\"\>", \ +\[NonBreakingSpace] (\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\ +\"\>", "92", "\<\"&\"\>", "\<\"0.038\"\>", "\<\"&\"\>", "\<\"6.27\"\>", \ "\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", \ "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"346", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A'' \ @@ -57762,9 +57770,9 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", {"348", "\<\"&\"\>", "\<\"Octatetraene\"\>", "\<\"&\"\>", "\<\"$^1B_u \ \[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \ "\<\"V\"\>", "\<\"&\"\>", - "91", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"4.78\"\>", "\<\"&\"\ -\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\ -\"Y\"\>", "\<\"\\\\\\\\\"\>"}, + "91", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \ +"\<\"4.78\"\>", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - \ +CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"349", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_g (\\\\pi \\\\ra \ \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "63", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"4.90\"\>", "\<\"&\"\>", \ @@ -58189,23 +58197,23 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"5.91\"\>", "\<\"&\"\>", \ "\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\ \\\\\\\\\"\>"}, - {"422", "\<\"&\"\>", "\<\"SiCl2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\si \\\ -\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", + {"422", "\<\"&\"\>", "\<\"SiCl2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\sigma \ +\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", "92", "\<\"&\"\>", "\<\"0.031\"\>", "\<\"&\"\>", "\<\"3.91\"\>", \ "\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\ \<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, - {"423", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\si \\\\ra \ -\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>", + {"423", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\sigma \ +\\\\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.$\ -\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", + {"424", "\<\"&\"\>", "\<\"Silylidene\"\>", "\<\"&\"\>", "\<\"$^1A_2 \ +(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", "92", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"2.11\"\>", "\<\"&\"\>", \ "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"}, {"425", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_2 \ -\[NonBreakingSpace] n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", - "88", "\<\"&\"\>", "\<\"0.033\"\>", "\<\"&\"\>", "\<\"3.78\"\>", \ +\[NonBreakingSpace] (\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\ +\"\>", "88", "\<\"&\"\>", "\<\"0.033\"\>", "\<\"&\"\>", "\<\"3.78\"\>", \ "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \ "\<\"\\\\\\\\\"\>"}, {"426", "\<\"&\"\>", "\<\"Streptocyanine-1\"\>", "\<\"&\"\>", "\<\"$^1B_2 \ @@ -58703,10 +58711,12 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>", 3.8147031073146544`*^9, 3.814706294769677*^9, 3.814706419536859*^9, 3.814771737465931*^9, 3.814893598598618*^9, {3.814893725336999*^9, 3.814893790251175*^9}, 3.8148938795898933`*^9, 3.814893996310093*^9, - 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"Subsection",ExpressionUUID->"e65e35be-8485-4c46-bc48-a2cb7b716990"], Cell[CellGroupData[{ -Cell[7331435, 149950, 4924, 112, 241, "Input",ExpressionUUID->"56ac9e95-3c22-4d30-a355-28bb1a07eab0"], -Cell[7336362, 150064, 529426, 10350, 805, "Output",ExpressionUUID->"24d005a6-62ee-4ed5-bc41-b14f0a444f12"] +Cell[7332181, 149960, 4924, 112, 241, "Input",ExpressionUUID->"56ac9e95-3c22-4d30-a355-28bb1a07eab0"], +Cell[7337108, 150074, 529426, 10350, 805, "Output",ExpressionUUID->"24d005a6-62ee-4ed5-bc41-b14f0a444f12"] }, Open ]] }, Closed]], Cell[CellGroupData[{ -Cell[7865837, 160420, 208, 4, 38, "Subsection",ExpressionUUID->"1e7d83f6-32fb-410d-ac55-3d6e03a81568"], +Cell[7866583, 160430, 208, 4, 38, "Subsection",ExpressionUUID->"1e7d83f6-32fb-410d-ac55-3d6e03a81568"], Cell[CellGroupData[{ -Cell[7866070, 160428, 4924, 112, 241, "Input",ExpressionUUID->"c517bc09-19b4-4afd-9f61-1d18ce757c5a"], -Cell[7870997, 160542, 552423, 10769, 805, "Output",ExpressionUUID->"fa252f51-ea0e-4bab-a3d6-ecf25d4eae4a"] +Cell[7866816, 160438, 4924, 112, 241, "Input",ExpressionUUID->"c517bc09-19b4-4afd-9f61-1d18ce757c5a"], +Cell[7871743, 160552, 552423, 10769, 805, "Output",ExpressionUUID->"fa252f51-ea0e-4bab-a3d6-ecf25d4eae4a"] }, Open ]] }, Closed]] }, Open ]] diff --git a/Data/TBE.dat b/Data/TBE.dat index 2eb098d..ac215e3 100644 --- a/Data/TBE.dat +++ b/Data/TBE.dat @@ -1,45 +1,45 @@ -1 & Acetaldehyde & $^1A'' (n \ra \pi^*)$ & V & 91 & 0. & 4.31 & exFCI/AVTZ & Y \\ -2 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.97 & exFCI/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 \\ -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 & & 7.10 & exFCI/AVTZ & Y \\ -11 &                               & $^1\Delta_u (\pi \ra \pi^*)$ & V & 93 & & 7.44 & exFCI/AVTZ & Y \\ -12 &                               & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 99 & & 5.53 & exFCI/AVTZ & Y \\ -13 &                               & $^3\Delta_u (\pi \ra \pi^*)$ & V & 99 & & 6.40 & exFCI/AVTZ & Y \\ -14 &                               & $^3\Sigma_u^-  (\pi \ra \pi^*)$ & V & 98 & & 7.08 & exFCI/AVTZ & Y \\ -15 &                               & $^1A_u [F] (\pi \ra \pi^*)$ & V & 95 & & 3.64 & exFCI/AVTZ & Y \\ -16 & & $^1A_2 [F] (\pi \ra \pi^*)$ & V & 95 & & 3.85 & exFCI/AVTZ & Y \\ -17 & Acrolein & $^1A''  (n \ra \pi^*)$ & V & 87 & 0. & 3.78 & exFCI/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 \\ -20 & & $^1A'  (n \ra 3s)$ & R & 89 & 0.109 & 7.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\ -21 & & $^1A'  (\text{double})$ & V & 75 & n.d. & 7.87 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\ -22 & & $^3A''  (n \ra \pi^*)$ & V & 97 & & 3.51 & exFCI/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 & exFCI/AVTZ & Y \\ -27 &                               & $^1E  (n \ra 3p)$ & R & 93 & 0.006 & 8.16 & exFCI/AVTZ & Y \\ -28 &                               & $^1A_1  (n \ra 3p)$ & R & 94 & 0.003 & 9.33 & exFCI/AVTZ & Y \\ -29 &                               & $^1A_2  (n \ra 3s)$ & R & 93 & 0.008 & 9.96 & exFCI/AVTZ & Y \\ -30 &                               & $^3A_2  (n \ra 3s)$ & R & 98 & & 6.31 & exFCI/AVTZ & Y \\ +1 & Acetaldehyde & $^1A'' (n \ra \pi^*)$ & V & 91 & 0. & 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 \\ +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 & & 7.10 & 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 & & 6.40 & 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 \\ +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 \\ +20 & & $^1A' (n \ra 3s)$ & R & 89 & 0.109 & 7.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\ +21 & & $^1A' (\text{double})$ & V & 75 & (\text{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 \\ +33 & & $^1B_{1u} (n \ra \pi^*)$ & V & 88 & (\text{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 & (\text{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 \\ +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 \\ @@ -47,87 +47,87 @@ 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 & exFCI/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 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\ -57 & & $^1A_{1g}   (\text{double})$ & V & IntegerPart["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 \\ +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 & IntegerPart["(\\text{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 \\ +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 \\ +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 & exFCI/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 & exFCI/AVTZ & Y \\ -85 & & $^1\Sigma^+_g  (\text{double})$ & R & 0 & & 2.42 & exFCI/AVTZ & Y \\ -86 & Carbon monoxide & $^1\Pi  (n \ra \pi^*)$ & V & 93 & 0.168 & 8.49 & exFCI/AVTZ & Y \\ -87 &                               & $^1\Sigma^-  (\pi \ra \pi^*)$ & V & 93 & & 9.92 & exFCI/AVTZ & Y \\ -88 &                               & $^1\Delta  (\pi \ra \pi^*)$ & V & 91 & & 10.06 & exFCI/AVTZ & Y \\ -89 &                               & $^1\Sigma^+  n.d.$ & R & 91 & 0.003 & 10.95 & exFCI/AVTZ & Y \\ -90 &                               & $^1\Sigma^+  n.d.$ & R & 92 & 0.200 & 11.52 & exFCI/AVTZ & Y \\ -91 &                               & $^1\Pi  n.d.$ & R & 92 & 0.106 & 11.72 & exFCI/AVTZ & Y \\ -92 &                               & $^3\Pi  (n \ra \pi^*)$ & V & 98 & & 6.28 & exFCI/AVTZ & Y \\ -93 &                               & $^3\Sigma^+  (\pi \ra \pi^*)$ & V & 98 & & 8.45 & exFCI/AVTZ & Y \\ -94 &                               & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 9.27 & exFCI/AVTZ & Y \\ -95 &                               & $^3\Sigma^-  (\pi \ra \pi^*)$ & V & 97 & & 9.80 & exFCI/AVTZ & Y \\ -96 &                               & $^3\Sigma^+   n.d.$ & R & 98 & & 10.47 & exFCI/AVTZ & Y \\ -97 & Carbon Dimer & $^1\Delta_g (\text{double})$ & R & 1 & & 5.22 & exFCI/AVTZ & Y \\ -98 & & $^1\Sigma^+_g  (\text{double})$ & 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 & & 7.06 & 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 & $^1\Sigma^-  (\pi \ra \pi^*)$ & 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 \\ +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 & & $^1\Sigma^+ (\text{n.d.})$ & R & 91 & 0.003 & 10.95 & FCI/AVTZ & Y \\ +90 & & $^1\Sigma^+ (\text{n.d.})$ & R & 92 & 0.200 & 11.52 & FCI/AVTZ & Y \\ +91 & & $^1\Pi (\text{n.d.})$ & 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 & & $^3\Sigma^+ (\text{n.d.})$ & 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 & CCl2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 93 & 0.002 & 2.59 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +102 & & $^1A_2 (\text{n.d.})$ & V & 88 & & 4.40 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +103 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 1.22 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +104 & & $^3A_2 (\text{n.d.})$ & V & 96 & & 4.31 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +105 & CClF & $^1A" (\sigma \ra \pi^*)$ & V & 93 & 0.007 & 3.57 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +106 & CF2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 94 & 0.034 & 5.09 & FCI/AVTZ & Y \\ +107 & & $^3B_1 (\sigma \ra \pi^*)$ & 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 \\ +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. & 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 & exFCI/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 \\ +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 \\ +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. & 5.02 & NEVPT2/AVTZ & N \\ @@ -146,355 +146,355 @@ 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 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ -151 &                               & $^3B_2  (\pi \ra \pi^*)$ & V & 98 & & 4.38 & exFCI/AVTZ & Y \\ -152 &                               & $^3B_1  (\si \ra \pi^*)$ & V & 98 & & 6.45 & exFCI/AVTZ & Y \\ -153 & Cyclopropenone & $^1B_1  (n \ra \pi^*)$ & V & 87 & 0. & 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. & 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. & 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 & exFCI/AVTZ & Y \\ -187 &                               & $^1B_1  (\pi \ra 3s)$ & R & 93 & 0.016 & 5.54 & exFCI/AVTZ & Y \\ -188 &                               & $^1A_1  (\pi \ra \pi^*)$ & V & 91 & 0.234 & 5.90 & exFCI/AVTZ & Y \\ -189 &                               & $^3A_2  (\pi \ra \pi^*)$ & V & 97 & & 2.79 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ -190 &                               & $^3A_1  (\pi \ra \pi^*)$ & V & 98 & & 4.05 & exFCI/AVTZ & Y \\ -191 &                               & $^3B_1  p3s $ & R & 98 & & 5.35 & exFCI/AVTZ & Y \\ -192 &                               & $^3A_1  (\pi \ra 3p)$ & R & 98 & & 6.82 & exFCI/AVTZ & Y \\ -193 &                               & $^1A'' [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 0.71 & exFCI/AVTZ & Y \\ +149 & Cyclopropene & $^1B_1 (\sigma \ra \pi^*)$ & 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 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 6.45 & FCI/AVTZ & Y \\ +153 & Cyclopropenone & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0. & 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. & 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 & & $^1B_2 (\sigma \ra \pi^*)$ & V & 90 & & 7.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +180 & & $^1A_2 (n \ra 3s)$ & R & 93 & 0. & 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 (\pi \ra 3s) $ & 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. & 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 \\ +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 & exFCI/AVTZ & Y \\ -201 &                               & $^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 97 & & 9.88 & exFCI/AVTZ & Y \\ -202 &                               & $^1\Delta_u   (\pi \ra \pi^*)$ & V & 95 & 0. & 10.29 & exFCI/AVTZ & Y \\ -203 &                               & $^1\Sigma_g^+ n.d.$ & R & 92 & & 12.98 & exFCI/AVTZ & Y \\ -204 &                               & $^1\Pi_u   n.d.$ & R & 82 & 0.458 & 13.03 & exFCI/AVTZ & Y \\ -205 &                               & $^1\Sigma_u^+ n.d.$ & R & 92 & 0.296 & 13.09 & exFCI/AVTZ & Y \\ -206 &                               & $^1\Pi_u  n.d.$ & R & 87 & 0. & 13.46 & exFCI/AVTZ & Y \\ -207 &                               & $^3\Sigma_u^+  (\pi \ra \pi^*)$ & V & 99 & & 7.70 & exFCI/AVTZ & Y \\ -208 &                               & $^3\Pi_g  (n \ra \pi^*)$ & V & 98 & & 8.01 & exFCI/AVTZ & Y \\ -209 &                               & $^3\Delta_u  (\pi \ra \pi^*)$ & V & 99 & & 8.87 & exFCI/AVTZ & Y \\ -210 &                               & $^3\Sigma_u^-  (\pi \ra \pi^*)$ & V & 98 & & 9.66 & exFCI/AVTZ & Y \\ -211 & Ethylene & $^1B_{3u}   p3s $ & R & 95 & 0.078 & 7.39 & exFCI/AVTZ & Y \\ -212 &                               & $^1B_{1u}   (\pi \ra \pi^*)$ & V & 95 & 0.346 & 7.93 & exFCI/AVTZ & Y \\ -213 &                               & $^1B_{1g}   (\pi \ra 3p)$ & R & 95 & & 8.08 & exFCI/AVTZ & Y \\ -214 & & $^1A_g (\text{double})$ & V & 20 & & 12.92 & exFCI/AVTZ & Y \\ -215 &                               & $^3B_{1u}   (\pi \ra \pi^*)$ & V & 99 & & 4.54 & exFCI/AVTZ & Y \\ -216 &                               & $^3B_{3u}   p3s $ & R & 98 & & 7.23 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ -217 &                               & $^3B_{1g}   (\pi \ra 3p)$ & R & 98 & & 7.98 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ -218 & Formaldehyde & $^1A_2  (n \ra \pi^*)$ & V & 91 & & 3.98 & exFCI/AVTZ & Y \\ -219 &                               & $^1B_2  (n \ra 3s)$ & R & 91 & 0.021 & 7.23 & exFCI/AVTZ & Y \\ -220 &                               & $^1B_2  (n \ra 3p)$ & R & 92 & 0.037 & 8.13 & exFCI/AVTZ & Y \\ -221 &                               & $^1A_1  (n \ra 3p)$ & R & 91 & 0.052 & 8.23 & exFCI/AVTZ & Y \\ -222 &                               & $^1A_2  (n \ra 3p)$ & R & 91 & & 8.67 & exFCI/AVTZ & Y \\ -223 &                               & $^1B_1  n.d.$ & V & 90 & 0.001 & 9.22 & exFCI/AVTZ & Y \\ -224 &                               & $^1A_1  (\pi \ra \pi^*)$ & V & 90 & 0.135 & 9.43 & exFCI/AVTZ & Y \\ -225 & & $^1A_1  (\text{double})$ & V & 5 & n.d. & 10.35 & exFCI/AVTZ & Y \\ -226 &                               & $^3A_2  (n \ra \pi^*)$ & V & 98 & & 3.58 & exFCI/AVTZ & Y \\ -227 &                               & $^3A_1  (\pi \ra \pi^*)$ & V & 99 & & 6.06 & exFCI/AVTZ & Y \\ -228 &                               & $^3B_2  (n \ra 3s)$ & R & 97 & & 7.06 & exFCI/AVTZ & Y \\ -229 &                               & $^3B_2  (n \ra 3p)$ & R & 97 & & 7.94 & exFCI/AVTZ & Y \\ -230 &                               & $^3A_1  (n \ra 3p)$ & R & 97 & & 8.10 & exFCI/AVTZ & Y \\ -231 &                               & $^3B_1  n.d.$ & R & 97 & & 8.42 & exFCI/AVTZ & Y \\ -232 &                               & $^1A^" [F] (n \ra \pi^*)$ & V & 87 & 0. & 2.80 & exFCI/AVTZ & Y \\ -233 & Formamide & $^1A''  (n \ra \pi^*)$ & V & 90 & 0. & 5.65 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ -234 & & $^1A'   (n \ra 3s)$ & R & 88 & 0.001 & 6.77 & exFCI/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 & exFCI/AVTZ & N \\ -237 &                               & $^3A''  (n \ra \pi^*)$ & V & 97 & & 5.38 & exFCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ] & Y \\ -238 &                               & $^3A'  (\pi \ra \pi^*)$ & V & 98 & & 5.81 & exFCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ] & Y \\ -239 & Formylfluoride & $^1A''   (n \ra \pi^*)$ & V & 91 & & 5.96 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ -240 & & $^3A" (n \ra \pi^*)$ & V & 98 & 0.001 & 5.63 & exFCI/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. & 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. & 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. & 5.61 & exFCI/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 & exFCI/AVTZ & Y \\ -261 & HCF & $^1A" (\si \ra \pi^*)$ & V & 95 & 0.006 & 2.49 & exFCI/AVTZ & Y \\ -262 & HCP & $^1\Sigma^-  (\pi \ra \pi^*)$ & V & 94 & & 4.84 & exFCI/AVTZ & Y \\ -263 & & $^1\Delta (\pi \ra \pi^*)$ & V & 94 & & 5.15 & exFCI/AVTZ & Y \\ -264 & & $^3\Sigma^+  (\pi \ra \pi^*)$ & V & 98 & & 3.47 & exFCI/AVTZ & Y \\ -265 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 4.22 & exFCI/AVTZ & Y \\ -266 & Hexatriene & $^1B_u   (\pi \ra \pi^*)$ & V & 92 & 1.115 & 5.37 & 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. & 10.29 & FCI/AVTZ & Y \\ +203 & & $^1\Sigma_g^+ (\text{n.d.})$ & R & 92 & & 12.98 & FCI/AVTZ & Y \\ +204 & & $^1\Pi_u (\text{n.d.})$ & R & 82 & 0.458 & 13.03 & FCI/AVTZ & Y \\ +205 & & $^1\Sigma_u^+ (\text{n.d.})$ & R & 92 & 0.296 & 13.09 & FCI/AVTZ & Y \\ +206 & & $^1\Pi_u (\text{n.d.})$ & R & 87 & 0. & 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 & & $^1B_1 (\text{n.d.})$ & 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 & (\text{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 & & $^3B_1 (\text{n.d.})$ & R & 97 & & 8.42 & FCI/AVTZ & Y \\ +232 & & $^1A^" [F] (n \ra \pi^*)$ & V & 87 & 0. & 2.80 & FCI/AVTZ & Y \\ +233 & Formamide & $^1A'' (n \ra \pi^*)$ & V & 90 & 0. & 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. & 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. & 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. & 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 & $^1A" (\sigma \ra \pi^*)$ & V & 94 & 0.003 & 1.98 & FCI/AVTZ & Y \\ +261 & HCF & $^1A" (\sigma \ra \pi^*)$ & 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 \\ +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 \\ +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 & exFCI/AVTZ & Y \\ -273 & HPS & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.001 & 1.59 & exFCI/AVTZ & Y \\ -274 & HSiF & $^1A'' (\si \ra \pi^*)$ & V & 93 & 0.024 & 3.05 & exFCI/AVTZ & Y \\ -275 & Hydrogen chloride & $^1\Pi  CT$ & CT & 94 & 0.056 & 7.84 & exFCI/AVTZ & Y \\ -276 & Hydrogen sulfide  & $^1A_2  (n \ra 3p)$ & R & 94 & & 6.18 & exFCI/AVTZ & Y \\ -277 &                               & $^1B_1  (n \ra 3p)$ & R & 94 & 0.063 & 6.24 & exFCI/AVTZ & Y \\ -278 &                               & $^3A_2  (n \ra 3p)$ & R & 98 & & 5.81 & exFCI/AVTZ & Y \\ -279 &                               & $^3B_1  (n \ra 3p)$ & R & 98 & & 5.88 & exFCI/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 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ -292 &                               & $^1B_1  (n \ra 3s)$ & R & 93 & 0.035 & 6.01 & exFCI/AVTZ & 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 & $^1A'' (\sigma \ra \pi^*)$ & V & 93 & 0.024 & 3.05 & FCI/AVTZ & Y \\ +275 & Hydrogen chloride & $^1\Pi $ & 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 & exFCI/AVTZ & Y \\ -295 &                               & $^3A_2  (n \ra \pi^*)$ & V & 91 & & 3.77 & exFCI/AVTZ & Y \\ -296 &                               & $^3A_1  (\pi \ra \pi^*)$ & V & 98 & & 5.61 & exFCI/AVTZ & Y \\ -297 &                               & $^3B_1  (n \ra 3p)$ & R & 98 & & 5.79 & exFCI/AVTZ & Y \\ -298 &                               & $^3A_2  (\pi \ra 3p)$ & R & 94 & & 7.12 & exFCI/AVTZ & Y \\ -299 &                               & $^1A^" [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 1.00 & exFCI/AVTZ & Y \\ -300 & Maleimide & $^1B_1   (n \ra \pi^*)$ & V & 87 & 0. & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/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. & 1.00 & FCI/AVTZ & Y \\ +300 & Maleimide & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0. & 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 \\ +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 & exFCI/AVTZ & Y \\ -310 &                               & $^3A^"  (n \ra \pi^*)$ & V & 98 & & 4.65 & exFCI/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 \\ +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 \\ +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. & 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 \\ +317 & Naphthalene & $^1B_{3u} (\pi \ra \pi^*)$ & V & 85 & 0. & 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 \\ +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 \\ +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 & (\text{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 & (\text{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 & (\text{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 \\ +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 \\ +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. & 1.96 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ -338 & & $^1A'   (\text{double})$ & V & 2 & 0. & 4.76 & exFCI/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 & exFCI/AVTZ & Y \\ -341 &                               & $^3A'   (\pi \ra \pi^*)$ & V & 98 & & 5.60 & exFCI/AVTZ & Y \\ -342 &                               & $^1A''  [F] (n \ra \pi^*)$ & V & 92 & 0. & 1.67 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ -343 & Nitroxyl (HNO) & $^1A''   (n \ra \pi^*)$ & V & 93 & 0. & 1.74 & exFCI/AVTZ & Y \\ -344 & & $^1A'   (\text{double})$ & V & 0 & 0. & 4.33 & exFCI/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 & exFCI/AVTZ & Y \\ -347 & & $^3A'   (\pi \ra \pi^*)$ & V & 98 & & 5.61 & exFCI/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 \\ +337 & Nitrosomethane & $^1A'' (n \ra \pi^*)$ & V & 93 & 0. & 1.96 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +338 & & $^1A' (\text{double})$ & V & 2 & 0. & 4.76 & FCI/AVTZ & Y \\ +339 & & $^1A' (\text{n.d.})$ & 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. & 1.67 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +343 & Nitroxyl (HNO) & $^1A'' (n \ra \pi^*)$ & V & 93 & 0. & 1.74 & FCI/AVTZ & Y \\ +344 & & $^1A' (\text{double})$ & V & 0 & 0. & 4.33 & FCI/AVTZ & Y \\ +345 & & $^1A' (\text{n.d.})$ & 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 & (\text{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. & 3.80 & CCSDT/AVTZ & Y \\ -353 & & $^1A''  (\pi \ra \pi^*)$ & V & 92 & 0. & 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 \\ +352 & Propynal & $ ^1A'' (n \ra \pi^*)$ & V & 89 & 0. & 3.80 & CCSDT/AVTZ & Y \\ +353 & & $^1A'' (\pi \ra \pi^*)$ & V & 92 & 0. & 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 & exFCI/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 & exFCI/AVTZ & Y \\ -425 & & $^1B_2   n.d.$ & R & 88 & 0.033 & 3.78 & exFCI/AVTZ & Y \\ -426 & Streptocyanine-1 & $^1B_2   (\pi \ra \pi^*)$ & V & 88 & 0.347 & 7.13 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ -427 &                               & $^3B_2   (\pi \ra \pi^*)$ & V & 98 & & 5.52 & exFCI/AVTZ & Y \\ -428 & Streptocyanine-3 & $^1B_2   (\pi \ra \pi^*)$ & V & 87 & 0.755 & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\ -429 & & $^3B_2   (\pi \ra \pi^*)$ & V & 98 & & 3.44 & exFCI/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. & 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 & exFCI/AVTZ & Y \\ -461 &                               & $^1B_2   (n \ra 3s)$ & R & 92 & 0.012 & 5.96 & exFCI/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 & exFCI/AVTZ & Y \\ -464 &                               & $^3A_1   (\pi \ra \pi^*)$ & V & 98 & & 3.43 & exFCI/AVTZ & Y \\ -465 &                               & $^3B_2   (n \ra 3s)$ & R & 97 & & 5.72 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ -466 &                               & $^1A_2 [F]   (n \ra \pi^*)$ & V & 87 & & 1.95 & exFCI/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. & 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 & exFCI/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. & 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 & exFCI/AVTZ & Y \\ -496 &                               & $^1A_2   (n \ra 3p)$ & R & 93 & & 9.41 & exFCI/AVTZ & Y \\ -497 &                               & $^1A_1   (n \ra 3s)$ & R & 93 & 0.100 & 9.99 & exFCI/AVTZ & Y \\ -498 &                               & $^3B_1   (n \ra 3s)$ & R & 98 & & 7.25 & exFCI/AVTZ & Y \\ -499 &                               & $^3A_2   (n \ra 3p)$ & R & 98 & & 9.24 & exFCI/AVTZ & Y \\ -500 & & $^3A_1   (n \ra 3s)$ & R & 98 & & 9.54 & exFCI/AVTZ & Y \\ \ No newline at end of file +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 & $^1B_1 (\sigma \ra \pi^*)$ & V & 92 & 0.031 & 3.91 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +423 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 2.48 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\ +424 & Silylidene & $^1A_2 (\text{n.d.})$ & R & 92 & & 2.11 & FCI/AVTZ & Y \\ +425 & & $^1B_2 (\text{n.d.})$ & 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. & 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. & 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. & 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 \\ diff --git a/Manuscript/QUEST_WIREs.tex b/Manuscript/QUEST_WIREs.tex index 68b5cd9..e274dad 100644 --- a/Manuscript/QUEST_WIREs.tex +++ b/Manuscript/QUEST_WIREs.tex @@ -90,7 +90,7 @@ cluster and selected configuration interaction calculations using increasingly l 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 this 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 +STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, ADC(3), CC3, NEVPT2, and others (including spin-scaled variants). In order to gather the huge amount 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 @@ -437,7 +437,7 @@ error (MSE), mean absolute error (MAE), root-mean square error (RMSE), and stand \begin{figure} \centering \includegraphics[width=\linewidth]{fig3} - \caption{Molecules each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies: + \caption{Molecules from each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies: QUEST\#1 (red), QUEST\#2 (magenta and/or underlined), QUEST\#3 (black), QUEST\#4 (green), and QUEST\#5 (blue).} \label{fig:molecules} \end{figure} @@ -564,14 +564,14 @@ We discuss in this section the generation of the TBEs obtained with the aug-cc-p For the closed-shell compounds, 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. +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, respectively. Table \ref{tab:rad} reports the TBEs for the open-shell molecules belonging to the QUEST\#4 subset. Talking about numbers, the QUEST database is composed by 551 excitation energies, including 302 singlet, 197 triplet, 51 doublet, 412 valence, and 176 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 +Amongst the valence transitions in closed-shell compounds, 135 transitions correspond to $n \ra \pis$ excitations, 200 to $\pi \ra \pis$ excitations, 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, QUEST is composed by 24 open-shell molecules with a single unpaired electron. -Amongst these excited states, 485 of them being considered as ``safe'', \ie, chemically-accurate for the considered basis set and geometry. +Amongst these excited states, 485 of them are considered as ``safe'', \ie, chemically-accurate for the considered basis set and geometry. Besides this energetic criterion, we consider as ``safe'' transitions that are either: i) computed with FCI or CCSDTQ, or ii) in which the difference between CC3 and CCSDT excitation energies is below $0.03$ eV with a large $\%T_1$ value. \begin{ThreePartTable} @@ -598,10 +598,10 @@ AVXZ stands for aug-cc-pVXZ. \endfoot \hline \endlastfoot -1 & Acetaldehyde & $^1A'' (n \ra \pi^*)$ & V & 91 & 0.000 & 4.31 & FCI/AVTZ & Y \\ +1 & Acetaldehyde & $^1A'' (n \ra \pi^*)$ & V & 91 & 0. & 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 & 0.000 & 6.46 & 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 \\ 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 \\ @@ -614,11 +614,11 @@ AVXZ stands for aug-cc-pVXZ. 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 & 0.000 & 3.78 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & 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 \\ 18 & & $^1A' (\pi \ra \pi^*)$ & V & 91 & 0.344 & 6.69 & CCSDT/AVTZ & Y \\ -19 & & $^1A'' (n \ra \pi^*)$ & V & 79 & 0.000 & 6.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\ +19 & & $^1A'' (n \ra \pi^*)$ & V & 79 & 0. & 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 & & $^1A' (\text{double})$ & V & 75 & n.d. & 7.87 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\ +21 & & $^1A' (\text{double})$ & V & 75 & (\text{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 \\ @@ -630,10 +630,10 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +33 & & $^1B_{1u} (n \ra \pi^*)$ & V & 88 & (\text{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 \\ +36 & & $^1B_{1u} (n \ra \pi^*)$ & V & 82 & (\text{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 \\ @@ -686,32 +686,32 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +89 & & $^1\Sigma^+ (\text{n.d.})$ & R & 91 & 0.003 & 10.95 & FCI/AVTZ & Y \\ +90 & & $^1\Sigma^+ (\text{n.d.})$ & R & 92 & 0.200 & 11.52 & FCI/AVTZ & Y \\ +91 & & $^1\Pi (\text{n.d.})$ & 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 \\ +96 & & $^3\Sigma^+ (\text{n.d.})$ & 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 \\ +101 & CCl2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 93 & 0.002 & 2.59 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +102 & & $^1A_2 (\text{n.d.})$ & V & 88 & & 4.40 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +103 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 1.22 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +104 & & $^3A_2 (\text{n.d.})$ & V & 96 & & 4.31 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +105 & CClF & $^1A" (\sigma \ra \pi^*)$ & V & 93 & 0.007 & 3.57 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +106 & CF2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 94 & 0.034 & 5.09 & FCI/AVTZ & Y \\ +107 & & $^3B_1 (\sigma \ra \pi^*)$ & 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 \\ +114 & & $^1A'' (\pi \ra \pi^*)$ & V & 91 & 0. & 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 \\ @@ -730,7 +730,7 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +133 & & $^1B_1 (\text{double})$ & V & 3 & 0. & 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 \\ @@ -738,19 +738,19 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +141 & & $^1B_2 (\pi \ra \pi^*)$ & V & 85 & 0. & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\ +142 & & $^1B_1 (\text{double})$ & V & 1 & 0. & 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 \\ +149 & Cyclopropene & $^1B_1 (\sigma \ra \pi^*)$ & 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 \\ +152 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 6.45 & FCI/AVTZ & Y \\ +153 & Cyclopropenone & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0. & 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 \\ @@ -762,7 +762,7 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +165 & & $^1B_1 (n \ra \pi^*)$ & V & 84 & 0. & 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 \\ @@ -776,8 +776,8 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +179 & & $^1B_2 (\sigma \ra \pi^*)$ & V & 90 & & 7.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +180 & & $^1A_2 (n \ra 3s)$ & R & 93 & 0. & 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 \\ @@ -788,9 +788,9 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +191 & & $^3B_1 (\pi \ra 3s) $ & 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 \\ +193 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 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 \\ @@ -799,11 +799,11 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +202 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 95 & 0. & 10.29 & FCI/AVTZ & Y \\ +203 & & $^1\Sigma_g^+ (\text{n.d.})$ & R & 92 & & 12.98 & FCI/AVTZ & Y \\ +204 & & $^1\Pi_u (\text{n.d.})$ & R & 82 & 0.458 & 13.03 & FCI/AVTZ & Y \\ +205 & & $^1\Sigma_u^+ (\text{n.d.})$ & R & 92 & 0.296 & 13.09 & FCI/AVTZ & Y \\ +206 & & $^1\Pi_u (\text{n.d.})$ & R & 87 & 0. & 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 \\ @@ -820,17 +820,17 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +223 & & $^1B_1 (\text{n.d.})$ & 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 \\ +225 & & $^1A_1 (\text{double})$ & V & 5 & (\text{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 \\ +231 & & $^3B_1 (\text{n.d.})$ & R & 97 & & 8.42 & FCI/AVTZ & Y \\ +232 & & $^1A^" [F] (n \ra \pi^*)$ & V & 87 & 0. & 2.80 & FCI/AVTZ & Y \\ +233 & Formamide & $^1A'' (n \ra \pi^*)$ & V & 90 & 0. & 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 \\ @@ -840,7 +840,7 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +243 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0. & 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 \\ @@ -848,17 +848,17 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +251 & Glyoxal & $^1A_u (n \ra \pi^*)$ & V & 91 & 0. & 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 \\ +253 & & $^1A_g (\text{double})$ & V & 0 & 0. & 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 \\ +260 & HCCl & $^1A" (\sigma \ra \pi^*)$ & V & 94 & 0.003 & 1.98 & FCI/AVTZ & Y \\ +261 & HCF & $^1A" (\sigma \ra \pi^*)$ & 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 \\ @@ -871,8 +871,8 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +274 & HSiF & $^1A'' (\sigma \ra \pi^*)$ & V & 93 & 0.024 & 3.05 & FCI/AVTZ & Y \\ +275 & Hydrogen chloride & $^1\Pi $ & 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 \\ @@ -896,8 +896,8 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +299 & & $^1A^" [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 1.00 & FCI/AVTZ & Y \\ +300 & Maleimide & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0. & 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 \\ @@ -914,16 +914,16 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +317 & Naphthalene & $^1B_{3u} (\pi \ra \pi^*)$ & V & 85 & 0. & 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 \\ +324 & & $^1B_{3u} (\pi \ra \pi^*)$ & V & 90 & (\text{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 & (\text{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 & (\text{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 \\ @@ -934,23 +934,23 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +337 & Nitrosomethane & $^1A'' (n \ra \pi^*)$ & V & 93 & 0. & 1.96 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +338 & & $^1A' (\text{double})$ & V & 2 & 0. & 4.76 & FCI/AVTZ & Y \\ +339 & & $^1A' (\text{n.d.})$ & 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 \\ +342 & & $^1A'' [F] (n \ra \pi^*)$ & V & 92 & 0. & 1.67 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +343 & Nitroxyl (HNO) & $^1A'' (n \ra \pi^*)$ & V & 93 & 0. & 1.74 & FCI/AVTZ & Y \\ +344 & & $^1A' (\text{double})$ & V & 0 & 0. & 4.33 & FCI/AVTZ & Y \\ +345 & & $^1A' (\text{n.d.})$ & 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 \\ +348 & Octatetraene & $^1B_u (\pi \ra \pi^*)$ & V & 91 & (\text{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 \\ +352 & Propynal & $ ^1A'' (n \ra \pi^*)$ & V & 89 & 0. & 3.80 & CCSDT/AVTZ & Y \\ +353 & & $^1A'' (\pi \ra \pi^*)$ & V & 92 & 0. & 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 \\ @@ -1019,10 +1019,10 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +422 & SiCl2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 92 & 0.031 & 3.91 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\ +423 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 2.48 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\ +424 & Silylidene & $^1A_2 (\text{n.d.})$ & R & 92 & & 2.11 & FCI/AVTZ & Y \\ +425 & & $^1B_2 (\text{n.d.})$ & 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 \\ @@ -1055,7 +1055,7 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +458 & Thioacrolein & $^1A'' (n \ra \pi^*)$ & V & 86 & 0. & 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 \\ @@ -1069,14 +1069,14 @@ AVXZ stands for aug-cc-pVXZ. 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 \\ +472 & & $^1B_1 (\pi \ra 3s)$ & R & 92 & 0. & 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 \\ +479 & Thiopropynal & $^1A'' (n \ra \pi^*)$ & V & 87 & 0. & 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 \\ @@ -1105,8 +1105,8 @@ AVXZ stands for aug-cc-pVXZ. \begin{table}[htp] \centering \scriptsize -\caption{Theoretical best estimates TBEs (in eV) for the doublet-doublet transitions for the open-shell molecules belonging to QUEST\#4 obtained with the aug-cc-pVTZ basis set. -``Method'' indicates the protocol employed to compute the TBEs.} +\caption{Theoretical best estimates TBEs (in eV) for the doublet-doublet transitions of the open-shell molecules belonging to QUEST\#4. +These TBEs are obtained with the aug-cc-pVTZ basis set, and ``Method'' indicates the protocol employed to compute them.} \label{tab:rad} \begin{threeparttable} \begin{tabular}{cllcl} @@ -1173,19 +1173,18 @@ AVXZ stands for aug-cc-pVXZ. \section{Benchmarks} \label{sec:bench} %%%%%%%%%%%%%%%%%%%%%%%%%%%%% -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 the entire set of data are given in the {\SupInf}. +In this section, we report a comprehensive benchmark of various lower-order methods on the entire set of closed-shell compounds belonging to the QUEST database. +Statistical quantities are reported in Table \ref{tab:stat} (the entire set of data can be found 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 having a dominant single excitation character (\ie, the double excitations are discarded). -\alert{Similar graphs are reported in the {\SupInf} for specific sets of transitions and molecules.} -%\hl{generer graphe en SI idem Fig 4 pour les subset S/T V/R npi/pp 1-3 / 4 / 5-6 / 7-10} +Similar graphs are reported in the {\SupInf} for specific sets of transitions and molecules. %%% TABLE IV %%% \begin{sidewaystable} \scriptsize \centering -\caption{Mean signed error (MSE), mean absolute error (MAE), root-mean-square error (RMSE), standard deviation of the errors (SDE), as well as the maximum positive [Max(+)] and negative [Max($-$)] errors with respect to the TBE/aug-cc-pVTZ for the entire QUEST database. +\caption{Mean signed error (MSE), mean absolute error (MAE), root-mean-square error (RMSE), standard deviation of the errors (SDE), as well as the maximum positive error [Max(+)] and negative error [Max($-$)] with respect to the TBE/aug-cc-pVTZ for the entire QUEST database. Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}). For the MSE and MAE, the statistical values are reported for various types of excited states and molecular sizes. All quantities are given in eV. @@ -1235,21 +1234,21 @@ 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 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}). + \caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the entire QUEST database considering only closed-shell compounds. + Only the ``safe'' TBEs 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 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 (errors $<$ 0.043 eV or 1 kcal/mol), irrespectively of the nature of the transition and the size of the molecule. +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 or 1 kcal/mol), irrespective 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, 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}. Indeed, we 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 (which can be applied to larger molecules than the ones considered here), 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}. +Concerning the second-order methods (which have the indisputable advantage to be applicable to larger molecules than the ones considered here), we have the following ranking in terms of MAEs: 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 molecules containing between 7 and 10 non-hydrogen atoms, whereas the CCSD tendency to overshoot the transition energies yield a MSE of 0.22 eV for the same set (a rather large error). @@ -1392,20 +1391,20 @@ and the value is considered as not safe when one or more value as not safe \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 500 vertical excitations, many of which can be reasonably considered as within 1 kcal/mol (or less) of the FCI limit for the considered (accurate) geometry and basis set (\emph{aug}-cc-pVTZ). +in 2018 and that is now composed by more than 500 vertical excitations, many of which can be reasonably considered as within 1 kcal/mol (or less) of the FCI limit for the considered CC3/aug-cc-pVTZ 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 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 +been presented in details, and for each of 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 useful 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 for 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 past few years have been presented and discussed. Paraphrasing Thiel's conclusions \cite{Schreiber_2008}, we 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 a large data set), but more importantly extensions with both improved estimates for some compounds and states, or new molecules. -In that framework, we provide in the {\SupInf} a file with all our benchmark data. +In this framework, we provide in the {\SupInf} a file with all our benchmark data. 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 \cite{Hodecker_2019,Eriksen_2020b} 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}. -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}. +Besides this, because computing 500 (or so) excitation energies can be a costly exercise even with cheap computational methods, 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. %%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -1423,9 +1422,9 @@ DJ acknowledges the \textit{R\'egion des Pays de la Loire} for financial support The authors have declared no conflicts of interest for this article. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\section*{Supporting Information} +\section*{supporting information} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -Cartesian coordinates of each molecules (in bohr), Python code associated with the procedure to compute the extrapolated FCI excitation energies and their associated error bars (as well as additional examples for smaller systems), a detailed discussion of each molecule of the QUEST\#5 subset including comparisons with literature data, Excel spreadsheet gathering all benchmark data and additional statistical analyses for various molecule and excitation subsets. +Cartesian coordinates of each molecule (in bohr), Python code associated with the algorithm employed to compute the extrapolated FCI excitation energies and their associated error bars (as well as additional examples for smaller systems), a detailed discussion of each molecule of the QUEST\#5 subset including comparisons with literature data, Excel spreadsheet gathering all benchmark data and additional statistical analyses for various molecular and excitation subsets. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \bibliography{QUESTDB}