(* Content-type: application/vnd.wolfram.mathematica *)

(*** Wolfram Notebook File ***)
(* http://www.wolfram.com/nb *)

(* CreatedBy='Mathematica 12.1' *)

(*CacheID: 234*)
(* Internal cache information:
NotebookFileLineBreakTest
NotebookFileLineBreakTest
NotebookDataPosition[       158,          7]
NotebookDataLength[    176974,       4314]
NotebookOptionsPosition[    172443,       4225]
NotebookOutlinePosition[    172836,       4241]
CellTagsIndexPosition[    172793,       4238]
WindowFrame->Normal*)

(* Beginning of Notebook Content *)
Notebook[{

Cell[CellGroupData[{
Cell["Initialization", "Title",
 CellChangeTimes->{{3.815727963007406*^9, 
  3.815727966942301*^9}},ExpressionUUID->"f9fac6ad-b4b0-4fc4-b662-\
ff26b4fcb383"],

Cell[BoxData[{
 RowBox[{"Needs", "[", "\"\<MaTeX`\>\"", "]"}], "\[IndentingNewLine]", 
 RowBox[{
  RowBox[{"SetOptions", "[", 
   RowBox[{"MaTeX", ",", 
    RowBox[{"\"\<Preamble\>\"", "\[Rule]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\\\\usepackage{amssymb,amsmath,latexsym,amsfonts,amsthm,xcolor,bm,\
mhchem}\>\"", ",", "\"\<\\\\definecolor{darkgreen}{RGB}{0, 180, 0}\>\""}], 
      "}"}]}]}], "]"}], ";"}]}], "Input",
 InitializationCell->True,
 CellLabel->"In[1]:=",ExpressionUUID->"73548dbc-1321-4b7c-9133-54658820615c"]
}, Closed]],

Cell[CellGroupData[{

Cell["Cyclobutadiene", "Title",
 CellChangeTimes->{{3.8124556175038033`*^9, 3.812455626881061*^9}, {
  3.819643851046184*^9, 
  3.819643854273136*^9}},ExpressionUUID->"d98052b5-b8bf-49c7-976f-\
70f5883fce25"],

Cell[CellGroupData[{

Cell[TextData[Cell[BoxData[
 FormBox[
  SubscriptBox["D", 
   RowBox[{"2", "h"}]], 
  TraditionalForm]],ExpressionUUID->"e0e633e9-7af5-48b9-b985-8e719c46e315"]], \
"Section",
 CellChangeTimes->{{3.8196438565054092`*^9, 
  3.819643858041607*^9}},ExpressionUUID->"0d5f8085-b423-4bab-b579-\
a185275ba81f"],

Cell[CellGroupData[{

Cell["Geometry", "Subsection",
 CellChangeTimes->{{3.820119526099333*^9, 
  3.820119528866288*^9}},ExpressionUUID->"010a9483-a730-4fa6-9b2a-\
13873895483d"],

Cell[TextData[{
 Cell[BoxData[
  FormBox[
   SubscriptBox["D", 
    RowBox[{"2", "h"}]], TraditionalForm]],ExpressionUUID->
  "79cec10a-b06a-41fc-b205-d09d038dc7bc"],
 " geometry (in angstrom) obtained at the CC3(full)/aug-cc-pVTZ"
}], "Text",
 CellChangeTimes->{{3.820119534614387*^9, 3.820119562489399*^9}, {
  3.8211849460819263`*^9, 
  3.8211849475990343`*^9}},ExpressionUUID->"203dfa49-b391-422b-90c4-\
2b6a46c41acd"],

Cell["\<\
  C          -0.78248546      -0.67208001       0.00000000
  C           0.78248546      -0.67208001       0.00000000
  C          -0.78248546       0.67208001       0.00000000
  C           0.78248546       0.67208001       0.00000000
  H          -1.54227765      -1.43404123      -0.00000000
  H           1.54227765      -1.43404123       0.00000000
  H          -1.54227765       1.43404123       0.00000000
  H           1.54227765       1.43404123      -0.00000000\
\>", "Text",
 CellChangeTimes->{3.82011957301793*^9, 
  3.821184944001792*^9},ExpressionUUID->"cd19f4a5-5b55-4f6b-ab28-\
a67e3893faaf"]
}, Closed]],

Cell[CellGroupData[{

Cell["Data", "Subsection",
 CellChangeTimes->{{3.815728210943774*^9, 
  3.815728212904736*^9}},ExpressionUUID->"146f0b45-c767-44b4-adf3-\
b56aaf7be25a"],

Cell[CellGroupData[{

Cell["Standard methods", "Subsubsection",
 CellChangeTimes->{{3.820894846481266*^9, 
  3.820894851456294*^9}},ExpressionUUID->"85eac05c-0c0d-4570-9562-\
016c59c123c0"],

Cell[BoxData[
 RowBox[{"(*", " ", 
  RowBox[{
   RowBox[{"%", "T1", " ", 
    RowBox[{"(", 
     RowBox[{
      RowBox[{"CC3", "/", "aug"}], "-", "cc", "-", "pVTZ"}], ")"}], "  ", 
    "98.7", "%"}], ",", " ", 
   RowBox[{"95.0", "%"}], ",", " ", 
   RowBox[{"0.84", "%"}]}], " ", "*)"}]], "Input",
 CellChangeTimes->{{3.820399762323615*^9, 3.820399794919445*^9}},
 CellLabel->"In[6]:=",ExpressionUUID->"5e934c70-0bb3-4c28-a094-c1ba13c9aa1b"],

Cell[BoxData[
 RowBox[{
  RowBox[{"CBDD2h", "=", 
   RowBox[{"{", "\[IndentingNewLine]", 
    RowBox[{"(*", " ", "CC3", " ", "*)"}], "\[IndentingNewLine]", 
    RowBox[{
     RowBox[{"{", 
      RowBox[{
      "\"\<CC3\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "1.420", ",", "3.341", 
       ",", "4.658"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "1.396", ",", "3.158", ",",
        "4.711"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "1.402", ",", "3.119", ",",
        "4.777"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "1.409", ",", "3.113", ",",
        "4.774"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", "CCSDT", " ", "*)"}], "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<CCSDT\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "1.442", ",", "3.357", 
       ",", "4.311"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "1.411", ",", "3.175", ",",
        "4.327"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "1.411", ",", "3.139", ",",
        "4.429"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", "CCSDT", " ", "*)"}], "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<CCSDTQ\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "\"\<\>\"", ",", 
       "3.340", ",", "4.073"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"CASSCF", 
       RowBox[{"(", 
        RowBox[{"4", ",", "4"}], ")"}]}], " ", "*)"}], "\[IndentingNewLine]", 
     " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<SA2-CASSCF(4,4)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "1.662", ",", 
       "4.657", ",", "4.439"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "1.672", ",", "4.563", ",",
        "4.448"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "1.670", ",", "4.546", ",",
        "4.441"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "1.671", ",", "4.549", ",",
        "4.440"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"CASPT2", 
       RowBox[{"(", 
        RowBox[{"4", ",", "4"}], ")"}]}], " ", "*)"}], "\[IndentingNewLine]", 
     " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<CASPT2(4,4)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "1.440", ",", 
       "3.162", ",", "4.115"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "1.414", ",", "2.971", ",",
        "4.068"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "1.412", ",", "2.923", ",",
        "4.072"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "1.417", ",", "2.911", ",",
        "4.081"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"XMS", "-", 
       RowBox[{"CASPT2", 
        RowBox[{"(", 
         RowBox[{"4", ",", "4"}], ")"}]}]}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<XMS-CASPT2(4,4)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "\"\<\>\"", 
       ",", "\"\<\>\"", ",", "4.151"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "\"\<\>\"", ",", 
       "\"\<\>\"", ",", "4.105"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "\"\<\>\"", ",", 
       "\"\<\>\"", ",", "4.114"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "\"\<\>\"", ",", 
       "\"\<\>\"", ",", "4.125"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SC", "-", 
       RowBox[{"NEVPT2", 
        RowBox[{"(", 
         RowBox[{"4", ",", "4"}], ")"}]}]}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<SC-NEVPT2(4,4)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "1.407", ",", 
       "2.707", ",", "4.145"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "1.381", ",", "2.479", ",",
        "4.109"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "1.379", ",", "2.422", ",",
        "4.108"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "1.384", ",", "2.408", ",",
        "4.125"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"PC", "-", 
       RowBox[{"NEVPT2", 
        RowBox[{"(", 
         RowBox[{"4", ",", "4"}], ")"}]}]}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<PC-NEVPT2(4,4)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "1.409", ",", 
       "2.652", ",", "4.120"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "1.384", ",", "2.424", ",",
        "4.084"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "1.382", ",", "2.368", ",",
        "4.083"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "1.387", ",", "2.353", ",",
        "4.091"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"MRCI", 
       RowBox[{"(", 
        RowBox[{"4", ",", "4"}], ")"}]}], " ", "*)"}], "\[IndentingNewLine]", 
     " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<MRCI(4,4)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "1.564", ",", 
       "3.802", ",", "4.265"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "1.558", ",", "3.670", ",",
        "4.254"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "1.568", ",", "3.678", ",",
        "4.270"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "1.574", ",", "3.681", ",",
        "4.280"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"CASSCF", 
       RowBox[{"(", 
        RowBox[{"12", ",", "12"}], ")"}]}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<SA2-CASSCF(12,12)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "1.675", 
       ",", "3.924", ",", "4.220"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "1.685", ",", "3.856", ",",
        "4.221"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "1.686", ",", "3.844", ",",
        "4.217"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "1.687", ",", "3.846", ",",
        "4.216"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"CASPT2", 
       RowBox[{"(", 
        RowBox[{"12", ",", "12"}], ")"}]}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<CASPT2(12,12)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "1.508", ",", 
       "3.407", ",", "4.099"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "1.489", ",", "3.256", ",",
        "4.044"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "1.480", ",", "3.183", ",",
        "4.043"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "1.482", ",", "3.163", ",",
        "4.047"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"XMS", "-", 
       RowBox[{"CASPT2", 
        RowBox[{"(", 
         RowBox[{"12", ",", "12"}], ")"}]}]}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<XMS-CASPT2(12,12)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "\"\<\>\"", 
       ",", "\"\<\>\"", ",", "4.111"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "\"\<\>\"", ",", 
       "\"\<\>\"", ",", "4.056"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "\"\<\>\"", ",", 
       "\"\<\>\"", ",", "4.059"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "\"\<\>\"", ",", 
       "\"\<\>\"", ",", "4.065"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SC", "-", 
       RowBox[{"NEVPT2", 
        RowBox[{"(", 
         RowBox[{"12", ",", "12"}], ")"}]}]}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<SC-NEVPT2(12,12)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "1.522", ",",
        "3.409", ",", "4.130"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "1.511", ",", "3.266", ",",
        "4.093"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "1.501", ",", "3.188", ",",
        "4.086"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "1.503", ",", "3.167", ",",
        "4.088"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"PC", "-", 
       RowBox[{"NEVPT2", 
        RowBox[{"(", 
         RowBox[{"12", ",", "12"}], ")"}]}]}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<PC-NEVPT2(12,12)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "1.487", ",",
        "3.296", ",", "4.103"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "1.472", ",", "3.141", ",",
        "4.064"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "1.462", ",", "3.063", ",",
        "4.056"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "1.464", ",", "3.043", ",",
        "4.059"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"MRCI", 
       RowBox[{"(", 
        RowBox[{"12", ",", "12"}], ")"}]}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<MRCI(12,12)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "\"\<\>\"", ",", 
       "\"\<\>\"", ",", "4.125"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", "CIPSI", " ", "*)"}], "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<CIPSI\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
       RowBox[{"Around", "[", 
        RowBox[{"1.486", " ", ",", " ", "0.005"}], "]"}], ",", 
       RowBox[{"Around", "[", 
        RowBox[{"3.348", ",", "0.024"}], "]"}], ",", 
       RowBox[{"Around", "[", 
        RowBox[{"4.084", ",", "0.012"}], "]"}]}], "}"}], ",", 
     "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", 
       RowBox[{"Around", "[", 
        RowBox[{"1.458", ",", "0.009"}], "]"}], ",", 
       RowBox[{"Around", "[", 
        RowBox[{"3.187", ",", "0.035"}], "]"}], ",", 
       RowBox[{"Around", "[", 
        RowBox[{"4.041", ",", "0.036"}], "]"}]}], "}"}], ",", 
     "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", 
       RowBox[{"Around", "[", 
        RowBox[{"1.461", ",", "0.030"}], "]"}], ",", 
       RowBox[{"Around", "[", 
        RowBox[{"3.142", ",", "0.035"}], "]"}], ",", 
       RowBox[{"Around", "[", 
        RowBox[{"4.065", ",", "0.055"}], "]"}]}], "}"}]}], 
    "\[IndentingNewLine]", "}"}]}], ";"}]], "Input",
 CellChangeTimes->CompressedData["
1:eJwdzX0s1HEcB/C7M0YdGSV3oVOYc3pAd2vk+JkemNhMRatp56FFo0xCl+j0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  "],
 CellLabel->"In[4]:=",ExpressionUUID->"283f461f-fa73-44be-9b2e-3fccbe85020e"]
}, Closed]],

Cell[CellGroupData[{

Cell["Spin-flip methods", "Subsubsection",
 CellChangeTimes->{{3.820894857113195*^9, 
  3.820894861987111*^9}},ExpressionUUID->"496a2a44-bf08-47c1-928f-\
5e9378cdcbe6"],

Cell[BoxData[
 RowBox[{
  RowBox[{"CBDD2hSF", "=", "\[IndentingNewLine]", 
   RowBox[{"{", 
    RowBox[{"(*", " ", 
     RowBox[{"SF", "-", "CIS"}], " ", "*)"}], "\[IndentingNewLine]", " ", 
    RowBox[{
     RowBox[{"{", 
      RowBox[{"\"\<SF-CIS\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0812"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.1678", "+", "1.3467"}], ",", "2.0446"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.5077", "+", "1.3467"}], ",", "0.0449"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"4.0323", "+", "1.3467"}], ",", "0.0915"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0829"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.1842", "+", "1.3031"}], ",", "2.0497"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.4177", "+", "1.3031"}], ",", "0.0549"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"4.0452", "+", "1.3031"}], ",", "0.0946"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0852"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.2021", "+", "1.2700"}], ",", "2.0537"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.4312", "+", "1.2700"}], ",", "0.0575"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"4.0721", "+", "1.2700"}], ",", "0.0985"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0855"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.2039", "+", "1.2673"}], ",", "2.0541"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.4342", "+", "1.2673"}], ",", "0.0579"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"4.0750", "+", "1.2673"}], ",", "0.1001"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SF", "-", "TD", "-", "B3LYP"}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<SF-TD-B3LYP\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0103"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.9898", "+", "0.7163"}], ",", "1.9901"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.4945", "+", "0.7163"}], ",", "0.0272"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.2768", "+", "0.7163"}], ",", "0.0166"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0102"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.9673", "+", "0.7383"}], ",", "1.9896"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.4655", "+", "0.7383"}], ",", "0.0281"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.2542", "+", "0.7383"}], ",", "0.0162"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0108"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.9826", "+", "0.7201"}], ",", "1.9890"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.4788", "+", "0.7201"}], ",", "0.0299"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.2679", "+", "0.7201"}], ",", "0.0168"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SF", "-", "TD", "-", "PBE0"}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<SF-TD-PBE0\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0115"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.0782", "+", "0.6087"}], ",", "2.0018"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.7051", "+", "0.6087"}], ",", "0.0173"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.4805", "+", "0.6087"}], ",", "0.0179"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0118"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.0593", "+", "0.6251"}], ",", "2.0014"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.6761", "+", "0.6251"}], ",", "0.0191"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.4598", "+", "0.6251"}], ",", "0.0181"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0126"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.0852", "+", "0.5966"}], ",", "2.0013"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.6994", "+", "0.5966"}], ",", "0.0209"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.4848", "+", "0.5966"}], ",", "0.0191"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SF", "-", "TD", "-", "BHHLYP"}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<SF-TD-BHHLYP\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0276"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.5312", "+", "1.0209"}], ",", "2.0150"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.7582", "+", "1.0209"}], ",", "0.0225"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.4074", "+", "1.0209"}], ",", "0.0401"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0278"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.5216", "+", "1.0249"}], ",", "2.0161"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.7186", "+", "1.0249"}], ",", "0.0245"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.3968", "+", "1.0249"}], ",", "0.0401"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0285"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.5353", "+", "1.0049"}], ",", "2.0172"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.7268", "+", "1.0049"}], ",", "0.0256"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.4097", "+", "1.0049"}], ",", "0.0410"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SF", "-", "TD", "-", "M06", "-", 
       RowBox[{"2", "X"}]}], " ", "*)"}], "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<SF-TD-M06-2X\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0281"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{
          RowBox[{"-", "0.4566"}], "+", "1.9337"}], ",", "2.0115"}], "}"}], 
       ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.9015", "+", "1.9337"}], ",", "0.0135"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.4444", "+", "1.9337"}], ",", "0.0388"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0282"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{
          RowBox[{"-", "0.4555"}], "+", "1.9224"}], ",", "2.0129"}], "}"}], 
       ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.8623", "+", "1.9224"}], ",", "0.0156"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.4372", "+", "1.9224"}], ",", "0.0387"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0288"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"+", "1.8515"}], ",", "2.0140"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{
          RowBox[{"-", "0.3898"}], "+", "1.8515"}], ",", "0.0174"}], "}"}], 
       ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.5055", "+", "1.8515"}], ",", "0.0396"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SF", "-", "TD", "-", "CAM", "-", "B3LYP"}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<SF-TD-CAM-B3LYP\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0138"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.9020", "+", "0.8479"}], ",", "1.9895"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.4886", "+", "0.8479"}], ",", "0.0292"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.2920", "+", "0.0228"}], ",", "0.0166"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0140"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.8835", "+", "0.8612"}], ",", "1.9901"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.4615", "+", "0.8612"}], ",", "0.0310"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.2791", "+", "0.8612"}], ",", "0.0230"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0145"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.8956", "+", "0.8469"}], ",", "1.9899"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.4713", "+", "0.8469"}], ",", "0.0326"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.2910", "+", "0.8469"}], ",", "0.0235"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", " ", 
     RowBox[{"(*", 
      RowBox[{"SF", "-", "TD", "-", "\[Omega]B97X", "-", "V"}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<SF-TD-\[Omega]B97X-V\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0134"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.7600", "+", "1.0505"}], ",", "1.9871"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.3263", "+", "1.0505"}], ",", "0.0281"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.1694", "+", "1.0505"}], ",", "0.0224"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0142"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.7418", "+", "1.0580"}], ",", "1.9868"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.2979", "+", "1.0580"}], ",", "0.0328"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.1586", "+", "1.0580"}], ",", "0.0234"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "0.0146"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.7578", "+", "1.0390"}], ",", "1.9864"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.3121", "+", "1.0390"}], ",", "0.0346"}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"3.1738", "+", "1.0390"}], ",", "0.0239"}], "}"}]}], "}"}], 
     ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SF", "-", 
       RowBox[{"ADC", 
        RowBox[{"(", "2", ")"}]}], "-", "s"}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<SF-ADC(2)-s\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.208053", "+", "1.369355"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.934013", "+", "1.369355"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.826881", "+", "1.369355"}], ",", "\"\<\>\""}], "}"}]}], 
      "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.221852", "+", "1.290924"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.825240", "+", "1.290924"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.822946", "+", "1.290924"}], ",", "\"\<\>\""}], "}"}]}], 
      "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.229434", "+", "1.301218"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.797447", "+", "1.301218"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.829496", "+", "1.301218"}], ",", "\"\<\>\""}], "}"}]}], 
      "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.228423", "+", "1.315407"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.785153", "+", "1.315407"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.824823", "+", "1.315407"}], ",", "\"\<\>\""}], "}"}]}], 
      "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SF", "-", 
       RowBox[{"ADC", 
        RowBox[{"(", "2", ")"}]}], "-", "x"}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<SF-ADC(2)-x\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{
          RowBox[{"-", "0.503748"}], "+", "2.061201"}], ",", "\"\<\>\""}], 
        "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.170812", "+", "2.061201"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.666343", "+", "2.061201"}], ",", "\"\<\>\""}], "}"}]}], 
      "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{
          RowBox[{"-", "0.501005"}], "+", "2.024877"}], ",", "\"\<\>\""}], 
        "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.014360", "+", "2.024877"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.655718", "+", "2.024877"}], ",", "\"\<\>\""}], "}"}]}], 
      "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{
          RowBox[{"-", "0.486246"}], "+", "2.025630"}], ",", "\"\<\>\""}], 
        "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.005678", "+", "2.025630"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.677724", "+", "2.025630"}], ",", "\"\<\>\""}], "}"}]}], 
      "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SF", "-", 
       RowBox[{"ADC", 
        RowBox[{"(", "3", ")"}]}]}], " ", "*)"}], "\[IndentingNewLine]", " ", 
     
     RowBox[{"{", 
      RowBox[{"\"\<SF-ADC(3)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{
          RowBox[{"-", "0.177101"}], "+", "1.612001"}], ",", "\"\<\>\""}], 
        "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.739502", "+", "1.612001"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.630312", "+", "1.612001"}], ",", "\"\<\>\""}], "}"}]}], 
      "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{
          RowBox[{"-", "0.169470"}], "+", "1.591304"}], ",", "\"\<\>\""}], 
        "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.588302", "+", "1.591304"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.616757", "+", "1.591304"}], ",", "\"\<\>\""}], "}"}]}], 
      "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{
          RowBox[{"-", "0.168414"}], "+", "1.587260"}], ",", "\"\<\>\""}], 
        "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.574672", "+", "1.587260"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.636246", "+", "1.587260"}], ",", "\"\<\>\""}], "}"}]}], 
      "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SF", "-", "EOM", "-", "CCSD"}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<SF-EOM-CCSD\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.0185", "+", "1.6443"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.8709", "+", "1.6443"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.6311", "+", "1.6443"}], ",", "\"\<\>\""}], "}"}]}], "}"}],
      ",", "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.0201", "+", "1.5905"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.7242", "+", "1.5905"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.2655", "+", "1.5905"}], ",", "\"\<\>\""}], "}"}]}], "}"}],
      ",", "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"0.0246", "+", "1.5845"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.7085", "+", "1.5845"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.6605", "+", "1.5845"}], ",", "\"\<\>\""}], "}"}]}], "}"}],
      ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SF", "-", "EOM", "-", "CCSD"}], " ", "*)"}], 
     "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<SF-EOM-CC(2,3)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{
          RowBox[{"-", "0.2682"}], "+", "1.7587"}], ",", "\"\<\>\""}], "}"}], 
       ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.5740", "+", "1.7587"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.3020", "+", "1.7587"}], ",", "\"\<\>\""}], "}"}]}], "}"}],
      ",", "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", 
       RowBox[{"{", 
        RowBox[{"0", ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{
          RowBox[{"-", "0.2976"}], "+", "1.7616"}], ",", "\"\<\>\""}], "}"}], 
       ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"1.3945", "+", "1.7616"}], ",", "\"\<\>\""}], "}"}], ",", 
       RowBox[{"{", 
        RowBox[{
         RowBox[{"2.2655", "+", "1.7616"}], ",", "\"\<\>\""}], "}"}]}], 
      "}"}]}], "\[IndentingNewLine]", 
    RowBox[{"(*", " ", 
     RowBox[{"SF", "-", "XX"}], " ", "*)"}], "\[IndentingNewLine]", " ", 
    RowBox[{"(*", 
     RowBox[{
      RowBox[{"{", 
       RowBox[{"\"\<SF-XX\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
        RowBox[{"{", ",", "}"}], ",", 
        RowBox[{"{", ",", "}"}], ",", 
        RowBox[{"{", ",", "}"}], ",", 
        RowBox[{"{", ",", "}"}]}], "}"}], ",", "\[IndentingNewLine]", 
      RowBox[{"{", 
       RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", 
        RowBox[{"{", ",", "}"}], ",", 
        RowBox[{"{", ",", "}"}], ",", 
        RowBox[{"{", ",", "}"}], ",", 
        RowBox[{"{", ",", "}"}]}], "}"}], ",", "\[IndentingNewLine]", 
      RowBox[{"{", 
       RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", 
        RowBox[{"{", ",", "}"}], ",", 
        RowBox[{"{", ",", "}"}], ",", 
        RowBox[{"{", ",", "}"}], ",", 
        RowBox[{"{", ",", "}"}]}], "}"}], ",", "\[IndentingNewLine]", 
      RowBox[{"{", 
       RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", 
        RowBox[{"{", ",", "}"}], ",", 
        RowBox[{"{", ",", "}"}], ",", 
        RowBox[{"{", ",", "}"}], ",", 
        RowBox[{"{", ",", "}"}]}], "}"}]}], "*)"}], "\[IndentingNewLine]", 
    "}"}]}], ";"}]], "Input",
 CellChangeTimes->{{3.820593397182576*^9, 3.820593679672505*^9}, {
   3.820593811796682*^9, 3.820593817044042*^9}, {3.820593850826929*^9, 
   3.82059388521951*^9}, {3.8205939172857924`*^9, 3.820594027998721*^9}, {
   3.820594067267211*^9, 3.820594191276618*^9}, {3.820594252507471*^9, 
   3.820594420200716*^9}, {3.820594525729059*^9, 3.82059480866117*^9}, {
   3.820594939409107*^9, 3.820594941148822*^9}, {3.820595180502719*^9, 
   3.820595204839292*^9}, {3.8206716140551987`*^9, 3.820671659350423*^9}, {
   3.82067169156428*^9, 3.820671724323728*^9}, {3.8206717588300657`*^9, 
   3.820671786666383*^9}, {3.820671861519487*^9, 3.820671869575233*^9}, {
   3.8207666787383757`*^9, 3.820766687274889*^9}, {3.820766738665867*^9, 
   3.820766749566669*^9}, {3.8207670579838877`*^9, 3.820767066045186*^9}, {
   3.820767099660761*^9, 3.820767124503524*^9}, {3.820767204067615*^9, 
   3.820767360345351*^9}, {3.820767392577623*^9, 3.82076762151588*^9}, {
   3.8208949708115807`*^9, 3.820895005407003*^9}, {3.820895141036934*^9, 
   3.820895141067258*^9}, {3.821172531929908*^9, 3.8211725567720003`*^9}, 
   3.821172632065477*^9, {3.821172794023378*^9, 3.8211727973820972`*^9}, {
   3.821172874033523*^9, 3.821172897619728*^9}, {3.821172966033085*^9, 
   3.8211729681572866`*^9}, {3.8211730074170103`*^9, 3.821173012588673*^9}, {
   3.821173057124378*^9, 3.8211731017701063`*^9}, {3.821178639524795*^9, 
   3.8211788654654703`*^9}, {3.821178907497795*^9, 3.8211791228460407`*^9}, {
   3.821376263207099*^9, 3.821376292877036*^9}, {3.8217634351790543`*^9, 
   3.821763466773179*^9}, {3.8217636135142097`*^9, 3.82176366987997*^9}, 
   3.821764118242491*^9, {3.821764235949004*^9, 3.821764254996149*^9}, {
   3.822149310642477*^9, 3.82214945384396*^9}, {3.82214955763916*^9, 
   3.8221495577931423`*^9}, {3.822149611904914*^9, 3.822149659541936*^9}, {
   3.822535438427226*^9, 3.8225354388276377`*^9}},
 CellLabel->"In[8]:=",ExpressionUUID->"1f47c0ab-65f0-4e3d-b3bf-78a937e27006"]
}, Closed]]
}, Closed]],

Cell[CellGroupData[{

Cell["Table of excitation energies", "Subsection",
 CellChangeTimes->{{3.81246742284888*^9, 3.812467426356081*^9}, {
  3.815728206364393*^9, 3.81572820807975*^9}, {3.8196448855339518`*^9, 
  3.819644895161807*^9}},ExpressionUUID->"e9b6b4b3-0323-418a-aaa5-\
63000ac657a3"],

Cell[CellGroupData[{

Cell[BoxData[
 RowBox[{"TableForm", "[", 
  RowBox[{"CBDD2h", ",", "\[IndentingNewLine]", 
   RowBox[{"TableHeadings", "\[Rule]", 
    RowBox[{"{", 
     RowBox[{"None", ",", 
      RowBox[{"{", 
       RowBox[{
       "\"\<Method\>\"", ",", "\"\<Basis\>\"", ",", 
        "\"\<1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \
\(3\)]\)\!\(\*SubscriptBox[\(B\), \(1  g\)]\)\>\"", ",", 
        "\"\<1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \
\(1\)]\)\!\(\*SubscriptBox[\(B\), \(1  g\)]\)\>\"", ",", 
        "\"\<2 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \
\(1\)]\)\!\(\*SubscriptBox[\(A\), \(g\)]\)\>\""}], "}"}]}], "}"}]}], ",", " ", 
   RowBox[{"TableAlignments", "\[Rule]", "Left"}]}], "]"}]], "Input",
 CellChangeTimes->{{3.8124556299606953`*^9, 3.812456068618113*^9}, {
   3.8124561363369207`*^9, 3.812456197829088*^9}, {3.8124562429685*^9, 
   3.812456260620059*^9}, {3.812456331353037*^9, 3.812456384093768*^9}, {
   3.812456573030534*^9, 3.8124566133288307`*^9}, 3.812456659150004*^9, {
   3.812456797405002*^9, 3.8124568446428843`*^9}, {3.81245701524162*^9, 
   3.812457045598267*^9}, 3.812457174657404*^9, {3.812457293034042*^9, 
   3.812457340284532*^9}, 3.8124573713758183`*^9, {3.8124574135109253`*^9, 
   3.812457467988901*^9}, {3.812457525670442*^9, 3.8124575800592833`*^9}, {
   3.812471509708454*^9, 3.8124715175446997`*^9}, {3.812471613960926*^9, 
   3.812471760379608*^9}, {3.812471807962068*^9, 3.812471816235973*^9}, {
   3.812471988217773*^9, 3.812472032321349*^9}, {3.812472081700213*^9, 
   3.812472104421781*^9}, {3.812905577293921*^9, 3.812905591905593*^9}, {
   3.812905701723777*^9, 3.812905738566313*^9}, 3.812906324680492*^9, {
   3.812906383422841*^9, 3.812906439251058*^9}, {3.8129072174245987`*^9, 
   3.8129072178235207`*^9}, {3.81290783650852*^9, 3.812907839973118*^9}, {
   3.812908188519864*^9, 3.812908188749086*^9}, {3.812908398082901*^9, 
   3.812908398483513*^9}, {3.812908465537078*^9, 3.812908481116406*^9}, {
   3.8129085173473454`*^9, 3.812908557109565*^9}, {3.812908776475946*^9, 
   3.812908776824605*^9}, {3.812908820719648*^9, 3.812908909368223*^9}, 
   3.8133809253635273`*^9, {3.813402482937264*^9, 3.813402484919916*^9}, {
   3.815727989997191*^9, 3.815728003482004*^9}, {3.819644301685548*^9, 
   3.819644305685028*^9}, {3.819644418060289*^9, 3.8196444431646976`*^9}, 
   3.819644476706355*^9, {3.81964450923114*^9, 3.8196445638056383`*^9}, {
   3.8196446098161077`*^9, 3.819644616512904*^9}, 3.819644758713471*^9, {
   3.819644805886161*^9, 3.8196448188048973`*^9}, {3.819645044650301*^9, 
   3.8196450641286383`*^9}, 3.819646437998444*^9, {3.8196466447559643`*^9, 
   3.8196466485827103`*^9}, {3.819962444574202*^9, 3.8199624447437763`*^9}, {
   3.820119620567943*^9, 3.820119636432824*^9}, {3.820119774500806*^9, 
   3.820119797451242*^9}, {3.822535295408708*^9, 3.822535318649681*^9}, {
   3.823530232838211*^9, 3.823530235595704*^9}},
 CellLabel->"In[5]:=",ExpressionUUID->"517fe565-dbd4-4f72-9bce-30280a372548"],

Cell[BoxData[
 TagBox[
  TagBox[GridBox[{
     {
      TagBox["\<\"Method\"\>",
       HoldForm], 
      TagBox["\<\"Basis\"\>",
       HoldForm], 
      TagBox["\<\"1 \
\\!\\(\\*SuperscriptBox[\\(\[InvisiblePrefixScriptBase]\\), \\(3\\)]\\)\\!\\(\
\\*SubscriptBox[\\(B\\), \\(1  g\\)]\\)\"\>",
       HoldForm], 
      TagBox["\<\"1 \
\\!\\(\\*SuperscriptBox[\\(\[InvisiblePrefixScriptBase]\\), \\(1\\)]\\)\\!\\(\
\\*SubscriptBox[\\(B\\), \\(1  g\\)]\\)\"\>",
       HoldForm], 
      TagBox["\<\"2 \
\\!\\(\\*SuperscriptBox[\\(\[InvisiblePrefixScriptBase]\\), \\(1\\)]\\)\\!\\(\
\\*SubscriptBox[\\(A\\), \\(g\\)]\\)\"\>",
       HoldForm]},
     {"\<\"CC3\"\>", "\<\"6-31+G(d)\"\>", "1.42`", "3.341`", "4.658`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "1.396`", "3.158`", "4.711`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "1.402`", "3.119`", "4.777`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "1.409`", "3.113`", "4.774`"},
     {"\<\"CCSDT\"\>", "\<\"6-31+G(d)\"\>", "1.442`", "3.357`", "4.311`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "1.411`", "3.175`", "4.327`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "1.411`", "3.139`", "4.429`"},
     {"\<\"CCSDTQ\"\>", "\<\"6-31+G(d)\"\>", "\<\"\"\>", "3.34`", "4.073`"},
     {"\<\"SA2-CASSCF(4,4)\"\>", "\<\"6-31+G(d)\"\>", "1.662`", "4.657`", 
      "4.439`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "1.672`", "4.563`", "4.448`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "1.67`", "4.546`", "4.441`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "1.671`", "4.549`", "4.44`"},
     {"\<\"CASPT2(4,4)\"\>", "\<\"6-31+G(d)\"\>", "1.44`", "3.162`", "4.115`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "1.414`", "2.971`", "4.068`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "1.412`", "2.923`", "4.072`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "1.417`", "2.911`", "4.081`"},
     {"\<\"XMS-CASPT2(4,4)\"\>", "\<\"6-31+G(d)\"\>", "\<\"\"\>", "\<\"\"\>", 
      "4.151`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "\<\"\"\>", "\<\"\"\>", "4.105`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "\<\"\"\>", "\<\"\"\>", "4.114`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "\<\"\"\>", "\<\"\"\>", "4.125`"},
     {"\<\"SC-NEVPT2(4,4)\"\>", "\<\"6-31+G(d)\"\>", "1.407`", "2.707`", 
      "4.145`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "1.381`", "2.479`", "4.109`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "1.379`", "2.422`", "4.108`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "1.384`", "2.408`", "4.125`"},
     {"\<\"PC-NEVPT2(4,4)\"\>", "\<\"6-31+G(d)\"\>", "1.409`", "2.652`", 
      "4.12`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "1.384`", "2.424`", "4.084`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "1.382`", "2.368`", "4.083`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "1.387`", "2.353`", "4.091`"},
     {"\<\"MRCI(4,4)\"\>", "\<\"6-31+G(d)\"\>", "1.564`", "3.802`", 
      "4.265`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "1.558`", "3.67`", "4.254`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "1.568`", "3.678`", "4.27`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "1.574`", "3.681`", "4.28`"},
     {"\<\"SA2-CASSCF(12,12)\"\>", "\<\"6-31+G(d)\"\>", "1.675`", "3.924`", 
      "4.22`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "1.685`", "3.856`", "4.221`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "1.686`", "3.844`", "4.217`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "1.687`", "3.846`", "4.216`"},
     {"\<\"CASPT2(12,12)\"\>", "\<\"6-31+G(d)\"\>", "1.508`", "3.407`", 
      "4.099`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "1.489`", "3.256`", "4.044`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "1.48`", "3.183`", "4.043`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "1.482`", "3.163`", "4.047`"},
     {"\<\"XMS-CASPT2(12,12)\"\>", "\<\"6-31+G(d)\"\>", "\<\"\"\>", \
"\<\"\"\>", "4.111`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "\<\"\"\>", "\<\"\"\>", "4.056`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "\<\"\"\>", "\<\"\"\>", "4.059`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "\<\"\"\>", "\<\"\"\>", "4.065`"},
     {"\<\"SC-NEVPT2(12,12)\"\>", "\<\"6-31+G(d)\"\>", "1.522`", "3.409`", 
      "4.13`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "1.511`", "3.266`", "4.093`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "1.501`", "3.188`", "4.086`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "1.503`", "3.167`", "4.088`"},
     {"\<\"PC-NEVPT2(12,12)\"\>", "\<\"6-31+G(d)\"\>", "1.487`", "3.296`", 
      "4.103`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "1.472`", "3.141`", "4.064`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "1.462`", "3.063`", "4.056`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "1.464`", "3.043`", "4.059`"},
     {"\<\"MRCI(12,12)\"\>", "\<\"6-31+G(d)\"\>", "\<\"\"\>", "\<\"\"\>", 
      "4.125`"},
     {"\<\"CIPSI\"\>", "\<\"6-31+G(d)\"\>", 
      InterpretationBox[
       TemplateBox[{"1.486", "0.005"},
        "Around"],
       Around[1.486, 0.005]], 
      InterpretationBox[
       TemplateBox[{"3.348", "0.024"},
        "Around"],
       Around[3.348, 0.024]], 
      InterpretationBox[
       TemplateBox[{"4.084", "0.012"},
        "Around"],
       Around[4.084, 0.012]]},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", 
      InterpretationBox[
       TemplateBox[{"1.458", "0.009"},
        "Around"],
       Around[1.458, 0.009]], 
      InterpretationBox[
       TemplateBox[{"3.187", "0.035"},
        "Around"],
       Around[3.187, 0.035]], 
      InterpretationBox[
       TemplateBox[{"4.04", "0.04"},
        "Around"],
       Around[4.041, 0.036]]},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", 
      InterpretationBox[
       TemplateBox[{"1.461", "0.030"},
        "Around"],
       Around[1.461, 0.03]], 
      InterpretationBox[
       TemplateBox[{"3.142", "0.035"},
        "Around"],
       Around[3.142, 0.035]], 
      InterpretationBox[
       TemplateBox[{"4.07", "0.06"},
        "Around"],
       Around[4.065, 0.055]]}
    },
    GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
    GridBoxDividers->{
     "Columns" -> {{False}}, "Rows" -> {False, True, {False}, False}},
    GridBoxSpacings->{"Columns" -> {
        Offset[0.27999999999999997`], {
         Offset[2.0999999999999996`]}, 
        Offset[0.27999999999999997`]}, "Rows" -> {
        Offset[0.2], {
         Offset[0.4]}, 
        Offset[0.2]}}],
   {None, OutputFormsDump`HeadedColumns}],
  Function[BoxForm`e$, 
   TableForm[
   BoxForm`e$, 
    TableHeadings -> {
     None, {"Method", "Basis", 
       "1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \(3\)]\)\!\(\
\*SubscriptBox[\(B\), \(1  g\)]\)", 
       "1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \(1\)]\)\!\(\
\*SubscriptBox[\(B\), \(1  g\)]\)", 
       "2 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \(1\)]\)\!\(\
\*SubscriptBox[\(A\), \(g\)]\)"}}, TableAlignments -> Left]]]], "Output",
 CellChangeTimes->{
  3.820386261119042*^9, 3.820386308590036*^9, {3.82038666589384*^9, 
   3.820386671252273*^9}, 3.8203875073095703`*^9, {3.820387663511159*^9, 
   3.8203876905027437`*^9}, {3.820388098848071*^9, 3.8203881096802692`*^9}, {
   3.820388142944037*^9, 3.8203881538252077`*^9}, 3.820393447224986*^9, 
   3.820480937985939*^9, 3.8205647208305273`*^9, 3.820564762226542*^9, 
   3.820596607948922*^9, {3.8206651190200253`*^9, 3.820665139336298*^9}, 
   3.820665184151185*^9, 3.820671514529437*^9, 3.820671789040483*^9, 
   3.820671872232398*^9, 3.820767113737714*^9, 3.820768044790141*^9, 
   3.821172902878462*^9, 3.821179211242779*^9, 3.8213763004155407`*^9, 
   3.821764309829545*^9, 3.8221497249103127`*^9, 3.822535193214501*^9, {
   3.822535299819582*^9, 3.822535320268878*^9}, 3.8226686187388277`*^9, 
   3.823530236263509*^9},
 CellLabel->
  "Out[5]//TableForm=",ExpressionUUID->"ddbe72aa-df7c-4af1-9126-f3b509f31d5c"]
}, Open  ]],

Cell[CellGroupData[{

Cell[BoxData[{
 RowBox[{"TableForm", "[", 
  RowBox[{
   RowBox[{"SetAccuracy", "[", 
    RowBox[{"CBDD2hSF", ",", "4"}], "]"}], ",", "\[IndentingNewLine]", 
   RowBox[{"TableHeadings", "\[Rule]", 
    RowBox[{"{", 
     RowBox[{"None", ",", 
      RowBox[{"{", 
       RowBox[{
       "\"\<Method\>\"", ",", "\"\<Basis\>\"", ",", 
        "\"\<1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \
\(1\)]\)\!\(\*SubscriptBox[\(A\), \(g\)]\)\>\"", ",", 
        "\"\<1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \
\(3\)]\)\!\(\*SubscriptBox[\(B\), \(1  g\)]\)\>\"", ",", 
        "\"\<1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \
\(1\)]\)\!\(\*SubscriptBox[\(B\), \(1  g\)]\)\>\"", ",", 
        "\"\<2 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \
\(1\)]\)\!\(\*SubscriptBox[\(A\), \(g\)]\)\>\""}], "}"}]}], "}"}]}], ",", " ", 
   RowBox[{"TableAlignments", "\[Rule]", "Left"}]}], 
  "]"}], "\[IndentingNewLine]", 
 RowBox[{
  RowBox[{"Export", "[", 
   RowBox[{"\"\<tabSF.png\>\"", ",", "%"}], "]"}], ";"}]}], "Input",
 CellChangeTimes->{{3.8205944544976273`*^9, 3.820594459008399*^9}, {
  3.820594667795473*^9, 3.820594671489867*^9}, {3.820594881811507*^9, 
  3.8205948988448677`*^9}, {3.8221497670695972`*^9, 3.822149810405919*^9}, {
  3.822149933251874*^9, 3.822150009542362*^9}, {3.8221500902944927`*^9, 
  3.8221500949744368`*^9}, {3.8225353235908747`*^9, 3.822535352831773*^9}, {
  3.822535417812003*^9, 3.82253541841817*^9}},
 CellLabel->"In[39]:=",ExpressionUUID->"9326eaa0-341b-4e7e-b996-418c884cb254"],

Cell[BoxData[
 InterpretationBox[GridBox[{
    {"\<\"Method\"\>", "\<\"Basis\"\>", "\<\"1 \\!\\(\\*SuperscriptBox[\\(\
\[InvisiblePrefixScriptBase]\\), \\(1\\)]\\)\\!\\(\\*SubscriptBox[\\(A\\), \
\\(g\\)]\\)\"\>", "\<\"1 \\!\\(\\*SuperscriptBox[\\(\
\[InvisiblePrefixScriptBase]\\), \\(3\\)]\\)\\!\\(\\*SubscriptBox[\\(B\\), \
\\(1  g\\)]\\)\"\>", "\<\"1 \\!\\(\\*SuperscriptBox[\\(\
\[InvisiblePrefixScriptBase]\\), \\(1\\)]\\)\\!\\(\\*SubscriptBox[\\(B\\), \
\\(1  g\\)]\\)\"\>", "\<\"2 \\!\\(\\*SuperscriptBox[\\(\
\[InvisiblePrefixScriptBase]\\), \\(1\\)]\\)\\!\\(\\*SubscriptBox[\\(A\\), \
\\(g\\)]\\)\"\>"},
    {"\<\"SF-CIS\"\>", "\<\"6-31+G(d)\"\>", GridBox[{
       {"0``4."},
       {"0.0811999999999999944`2.909556029241175"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.5144999999999999574`4.180269277668875"},
       {"2.044599999999999973`4.310608356458523"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.8544000000000000483`4.585956782654268"},
       {"0.0449000000000000024`2.6522463410033232"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"5.3790000000000004476`4.730701544281845"},
       {"0.091499999999999998`2.9614210940664485"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", GridBox[{
       {"0``4."},
       {"0.0829000000000000015`2.918554530550274"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.4872999999999998444`4.172398577939305"},
       {"2.0497000000000000774`4.311690301114878"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.7207999999999996632`4.57063632650346"},
       {"0.0548999999999999974`2.7395723444500915"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"5.348300000000000054`4.728215759975586"},
       {"0.0946000000000000035`2.975891136401793"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", GridBox[{
       {"0``4."},
       {"0.085199999999999998`2.9304395947667"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.4720999999999999641`4.167937312700578"},
       {"2.053700000000000081`4.312537003107304"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.7012000000000000455`4.568342553495426"},
       {"0.0575000000000000025`2.75966784468963"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"5.3421000000000002927`4.727712013419856"},
       {"0.0985000000000000042`2.993436230497612"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", GridBox[{
       {"0``4."},
       {"0.0855000000000000066`2.9319661147281724"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.4712000000000000632`4.167671716230021"},
       {"2.0541000000000000369`4.312621582586981"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.7015000000000002345`4.568377753718221"},
       {"0.0579000000000000001`2.762678563727436"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"5.3422999999999998266`4.72772827243232"},
       {"0.1000999999999999945`3.000434077479319"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"SF-TD-B3LYP\"\>", "\<\"6-31+G(d)\"\>", GridBox[{
       {"0``4."},
       {"0.0103000000000000001`2.012837224705172"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.706100000000000172`4.23200448297183"},
       {"1.9900999999999999801`4.298874899704699"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.2107999999999998764`4.344549455909737"},
       {"0.0271999999999999985`2.4345689040341987"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.9931000000000000938`4.601310186453887"},
       {"0.0166000000000000002`2.220108088040055"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", GridBox[{
       {"0``4."},
       {"0.0102000000000000007`2.0086001717619175"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.705600000000000005`4.231877187346478"},
       {"1.9896000000000000352`4.29876577226188"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.2038000000000002032`4.3431721787289375"},
       {"0.0281`2.44870631990508"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.9924999999999997158`4.60124492481052"},
       {"0.0161999999999999991`2.2095150145426308"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", GridBox[{
       {"0``4."},
       {"0.0108000000000000006`2.03342375548695"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.7027000000000001023`4.2311381360297196"},
       {"1.9890000000000001013`4.298634783124435"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.1989000000000000767`4.342205479276342"},
       {"0.0298999999999999995`2.475671188324429"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.9879999999999999893`4.600755149639618"},
       {"0.016799999999999999`2.225309281725863"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"SF-TD-PBE0\"\>", "\<\"6-31+G(d)\"\>", GridBox[{
       {"0``4."},
       {"0.0114999999999999998`2.060697840353612"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.6869000000000000661`4.2270893382290655"},
       {"2.0017999999999998018`4.301420684913891"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.3138000000000000789`4.364325816737502"},
       {"0.0172999999999999994`2.238046103128795"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.089199999999999946`4.611638352122505"},
       {"0.0178999999999999992`2.252853030979893"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", GridBox[{
       {"0``4."},
       {"0.0117999999999999997`2.0718820073061255"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.6843999999999998973`4.226445232748228"},
       {"2.0013999999999998458`4.301333895448794"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.3011999999999996902`4.361954365353462"},
       {"0.0190999999999999989`2.281033367247727"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.0849000000000001975`4.611181429294439"},
       {"0.0181000000000000015`2.2576785748691846"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", GridBox[{
       {"0``4."},
       {"0.0126000000000000001`2.100370545117563"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.6817999999999999616`4.22577434814393"},
       {"2.0013000000000000789`4.301312195372246"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.2960000000000002629`4.360971883725936"},
       {"0.0208999999999999984`2.320146286111054"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.081400000000000361`4.610809160144461"},
       {"0.0190999999999999989`2.281033367247727"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"SF-TD-BHHLYP\"\>", "\<\"6-31+G(d)\"\>", GridBox[{
       {"0``4."},
       {"0.0275999999999999995`2.4409090820652177"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.5520999999999998131`4.190919698912573"},
       {"2.0150000000000001243`4.304275050477128"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.7790999999999996817`4.443904174221353"},
       {"0.0224999999999999992`2.3521825181113623"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.4283000000000001251`4.646237034955377"},
       {"0.0400999999999999968`2.603144372620182"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", GridBox[{
       {"0``4."},
       {"0.0277999999999999983`2.444044795918076"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.5464999999999999858`4.189349924339198"},
       {"2.0160999999999997812`4.304512069624235"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.7435000000000000497`4.438304964532098"},
       {"0.0245000000000000009`2.3891660843645326"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.4216999999999995197`4.645589273574147"},
       {"0.0400999999999999968`2.603144372620182"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", GridBox[{
       {"0``4."},
       {"0.028500000000000001`2.45484486000851"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.5402000000000000135`4.187577119055087"},
       {"2.017199999999999882`4.304748959487095"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.7317000000000000171`4.436433002660097"},
       {"0.0256000000000000012`2.4082399653118496"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.4146000000000000796`4.64489135895262"},
       {"0.0410000000000000017`2.6127838567197355"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"SF-TD-M06-2X\"\>", "\<\"6-31+G(d)\"\>", GridBox[{
       {"0``4."},
       {"0.0281`2.44870631990508"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.4771000000000000796`4.169409898140701"},
       {"2.0114999999999998437`4.303520036907281"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.8351999999999999424`4.452583700206957"},
       {"0.0134999999999999998`2.130333768495006"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.3780999999999998806`4.641285677047399"},
       {"0.0388000000000000012`2.5888317255942073"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", GridBox[{
       {"0``4."},
       {"0.0281999999999999994`2.4502491083193614"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.4669000000000000927`4.166400508575069"},
       {"2.0129000000000001336`4.303822199862847"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.7846999999999999531`4.444778414819479"},
       {"0.0155999999999999993`2.1931245983544616"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.3596000000000003638`4.63944664391034"},
       {"0.0386999999999999983`2.587710965018911"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", GridBox[{
       {"0``4."},
       {"0.0287999999999999992`2.459392487759231"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.8514999999999999236`4.267523716385462"},
       {"2.0139999999999997904`4.304059466217599"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.4616999999999999993`4.164858246962555"},
       {"0.0173999999999999988`2.2405492482826"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.3570000000000002061`4.6391875599357535"},
       {"0.0396000000000000033`2.597695185925512"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"SF-TD-CAM-B3LYP\"\>", "\<\"6-31+G(d)\"\>", GridBox[{
       {"0``4."},
       {"0.0137999999999999998`2.1398790864012365"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.749900000000000011`4.2430132311496775"},
       {"1.9895000000000000462`4.298743943482407"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.3365000000000000213`4.368565785360332"},
       {"0.0292000000000000003`2.465382851448418"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.3147999999999999687`4.520457330171663"},
       {"0.0166000000000000002`2.220108088040055"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", GridBox[{
       {"0``4."},
       {"0.0140000000000000003`2.1461280356782377"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.7446999999999999176`4.241720761068594"},
       {"1.9900999999999999801`4.298874899704699"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.3227000000000002089`4.365993119934445"},
       {"0.0309999999999999998`2.4913616938342726"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.1402999999999998693`4.6170318105953445"},
       {"0.0229999999999999996`2.361727836017593"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", GridBox[{
       {"0``4."},
       {"0.0145000000000000007`2.161368002234975"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.7424999999999999378`4.241172786770047"},
       {"1.9899000000000000021`4.298831252018038"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.3182000000000000384`4.365150901493603"},
       {"0.032599999999999997`2.513217600067939"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.1379000000000001336`4.6167799909278395"},
       {"0.0235000000000000001`2.3710678622717363"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"SF-TD-\[Omega]B97X-V\"\>", "\<\"6-31+G(d)\"\>", GridBox[{
       {"0``4."},
       {"0.0134000000000000005`2.1271047983648077"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.8104999999999999982`4.257798529153031"},
       {"1.9871000000000000885`4.298219723353091"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.3768000000000002458`4.375992638795608"},
       {"0.0281`2.44870631990508"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.2198999999999999844`4.625302159501302"},
       {"0.0223999999999999998`2.3502480183341627"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", GridBox[{
       {"0``4."},
       {"0.0142000000000000008`2.1522883443830563"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.7998000000000000664`4.255224247479844"},
       {"1.9867999999999998995`4.298154151323185"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.3559000000000001052`4.372156852171986"},
       {"0.0328000000000000028`2.5158738437116788"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.2165999999999996817`4.624962404421975"},
       {"0.0234000000000000007`2.369215857410143"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", GridBox[{
       {"0``4."},
       {"0.0146000000000000001`2.164352855784437"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.7967999999999999527`4.254499738917382"},
       {"1.9863999999999999435`4.298066706546508"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"2.3510999999999997456`4.371271101487585"},
       {"0.0345999999999999988`2.5390760987927763"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.2127999999999996561`4.624570841761993"},
       {"0.0239000000000000011`2.3783979009481375"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"SF-ADC(2)-s\"\>", "\<\"6-31+G(d)\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.5774080000000001434`4.197944039068329"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.30336799999999986`4.518956957423446"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.1962360000000007432`4.622859905311681"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.5127759999999998985`4.179774625864584"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.116163999999999934`4.493620306003343"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.1138700000000003598`4.614250563689602"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.5306519999999999015`4.184876463292042"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.0986650000000000027`4.491174626734403"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.1307139999999993307`4.616025126585965"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.5438300000000000356`4.188599475969471"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.1005599999999997607`4.4914401399457615"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.1402299999999998548`4.617024467921933"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"SF-ADC(2)-x\"\>", "\<\"6-31+G(d)\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.5574530000000001984`4.192414949617798"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.2320130000000002468`4.50947309895184"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.7275439999999999685`4.571422778575582"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.5238719999999998933`4.18294848929473"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.0392369999999999663`4.482764567726849"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.6805950000000002831`4.565918031806368"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.5393840000000000856`4.187346968290876"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.0313080000000001135`4.481630065666411"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.7033540000000000347`4.568595227820012"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"SF-ADC(3)\"\>", "\<\"6-31+G(d)\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.4349000000000000643`4.156821635591626"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.3515030000000001209`4.525239612475937"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.2423130000000002227`4.627602707829309"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.4218340000000000423`4.15284889520368"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.1796060000000001544`4.502373307837551"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.2080610000000007176`4.62408202671873"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.4188459999999998296`4.151935260165229"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.1619320000000001869`4.499952525829485"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.2235059999999995384`4.625673115486828"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"SF-EOM-CCSD\"\>", "\<\"6-31+G(d)\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.6628000000000000558`4.2208400158341774"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.5152000000000001023`4.545950039576435"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.2754000000000003112`4.630976752904219"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.6106000000000000316`4.206987694756409"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.3147000000000002018`4.520444228294238"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.8559999999999998721`4.586137025230793"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.6090999999999999748`4.2065830348377915"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.2930000000000001492`4.517591730711908"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.2450000000000001066`4.627877694579971"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"SF-EOM-CC(2,3)\"\>", "\<\"6-31+G(d)\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.4904999999999999361`4.1733319803686495"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.3326999999999999957`4.522796221488767"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.0606999999999997542`4.608600905481854"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]},
    {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", GridBox[{
       {"0``4."},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"1.463999999999999968`4.1655410767223735"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"3.1561000000000003496`4.499150755234519"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}], GridBox[{
       {"4.0270999999999999019`4.6049924140397565"},
       {"\<\"\"\>"}
      },
      GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
      GridBoxSpacings->{"Columns" -> {
          Offset[0.27999999999999997`], {
           Offset[0.7]}, 
          Offset[0.27999999999999997`]}, "Rows" -> {
          Offset[0.2], {
           Offset[0.1]}, 
          Offset[0.2]}}]}
   },
   GridBoxAlignment->{"Columns" -> {{Center}}, "Rows" -> {{Baseline}}},
   GridBoxSpacings->{"Columns" -> {
       Offset[0.27999999999999997`], {
        Offset[2.0999999999999996`]}, 
       Offset[0.27999999999999997`]}, "Rows" -> {
       Offset[0.2], {
        Offset[0.4]}, 
       Offset[0.2]}}],
  TableForm[{{
    "SF-CIS", "6-31+G(d)", {0``4., 0.0811999999999999944`2.909556029241175}, {
     1.5144999999999999574`4.180269277668875, 
      2.044599999999999973`4.310608356458523}, {
     3.8544000000000000483`4.585956782654268, 
      0.0449000000000000024`2.6522463410033232}, {
     5.3790000000000004476`4.730701544281845, 
      0.091499999999999998`2.9614210940664485}}, {
    "", "aug-cc-pVDZ", {0``4., 0.0829000000000000015`2.918554530550274}, {
     1.4872999999999998444`4.172398577939305, 
      2.0497000000000000774`4.311690301114878}, {
     3.7207999999999996632`4.57063632650346, 
      0.0548999999999999974`2.7395723444500915}, {
     5.348300000000000054`4.728215759975586, 
      0.0946000000000000035`2.975891136401793}}, {
    "", "aug-cc-pVTZ", {0``4., 0.085199999999999998`2.9304395947667}, {
     1.4720999999999999641`4.167937312700578, 
      2.053700000000000081`4.312537003107304}, {
     3.7012000000000000455`4.568342553495426, 
      0.0575000000000000025`2.75966784468963}, {
     5.3421000000000002927`4.727712013419856, 
      0.0985000000000000042`2.993436230497612}}, {
    "", "aug-cc-pVTZ", {0``4., 0.0855000000000000066`2.9319661147281724}, {
     1.4712000000000000632`4.167671716230021, 
      2.0541000000000000369`4.312621582586981}, {
     3.7015000000000002345`4.568377753718221, 
      0.0579000000000000001`2.762678563727436}, {
     5.3422999999999998266`4.72772827243232, 
      0.1000999999999999945`3.000434077479319}}, {
    "SF-TD-B3LYP", "6-31+G(d)", {
     0``4., 0.0103000000000000001`2.012837224705172}, {
     1.706100000000000172`4.23200448297183, 
      1.9900999999999999801`4.298874899704699}, {
     2.2107999999999998764`4.344549455909737, 
      0.0271999999999999985`2.4345689040341987}, {
     3.9931000000000000938`4.601310186453887, 
      0.0166000000000000002`2.220108088040055}}, {
    "", "aug-cc-pVDZ", {0``4., 0.0102000000000000007`2.0086001717619175}, {
     1.705600000000000005`4.231877187346478, 
      1.9896000000000000352`4.29876577226188}, {
     2.2038000000000002032`4.3431721787289375, 0.0281`2.44870631990508}, {
     3.9924999999999997158`4.60124492481052, 
      0.0161999999999999991`2.2095150145426308}}, {
    "", "aug-cc-pVTZ", {0``4., 0.0108000000000000006`2.03342375548695}, {
     1.7027000000000001023`4.2311381360297196, 
      1.9890000000000001013`4.298634783124435}, {
     2.1989000000000000767`4.342205479276342, 
      0.0298999999999999995`2.475671188324429}, {
     3.9879999999999999893`4.600755149639618, 
      0.016799999999999999`2.225309281725863}}, {
    "SF-TD-PBE0", "6-31+G(d)", {
     0``4., 0.0114999999999999998`2.060697840353612}, {
     1.6869000000000000661`4.2270893382290655, 
      2.0017999999999998018`4.301420684913891}, {
     2.3138000000000000789`4.364325816737502, 
      0.0172999999999999994`2.238046103128795}, {
     4.089199999999999946`4.611638352122505, 
      0.0178999999999999992`2.252853030979893}}, {
    "", "aug-cc-pVDZ", {0``4., 0.0117999999999999997`2.0718820073061255}, {
     1.6843999999999998973`4.226445232748228, 
      2.0013999999999998458`4.301333895448794}, {
     2.3011999999999996902`4.361954365353462, 
      0.0190999999999999989`2.281033367247727}, {
     4.0849000000000001975`4.611181429294439, 
      0.0181000000000000015`2.2576785748691846}}, {
    "", "aug-cc-pVTZ", {0``4., 0.0126000000000000001`2.100370545117563}, {
     1.6817999999999999616`4.22577434814393, 
      2.0013000000000000789`4.301312195372246}, {
     2.2960000000000002629`4.360971883725936, 
      0.0208999999999999984`2.320146286111054}, {
     4.081400000000000361`4.610809160144461, 
      0.0190999999999999989`2.281033367247727}}, {
    "SF-TD-BHHLYP", "6-31+G(d)", {
     0``4., 0.0275999999999999995`2.4409090820652177}, {
     1.5520999999999998131`4.190919698912573, 
      2.0150000000000001243`4.304275050477128}, {
     2.7790999999999996817`4.443904174221353, 
      0.0224999999999999992`2.3521825181113623}, {
     4.4283000000000001251`4.646237034955377, 
      0.0400999999999999968`2.603144372620182}}, {
    "", "aug-cc-pVDZ", {0``4., 0.0277999999999999983`2.444044795918076}, {
     1.5464999999999999858`4.189349924339198, 
      2.0160999999999997812`4.304512069624235}, {
     2.7435000000000000497`4.438304964532098, 
      0.0245000000000000009`2.3891660843645326}, {
     4.4216999999999995197`4.645589273574147, 
      0.0400999999999999968`2.603144372620182}}, {
    "", "aug-cc-pVTZ", {0``4., 0.028500000000000001`2.45484486000851}, {
     1.5402000000000000135`4.187577119055087, 
      2.017199999999999882`4.304748959487095}, {
     2.7317000000000000171`4.436433002660097, 
      0.0256000000000000012`2.4082399653118496}, {
     4.4146000000000000796`4.64489135895262, 
      0.0410000000000000017`2.6127838567197355}}, {
    "SF-TD-M06-2X", "6-31+G(d)", {0``4., 0.0281`2.44870631990508}, {
     1.4771000000000000796`4.169409898140701, 
      2.0114999999999998437`4.303520036907281}, {
     2.8351999999999999424`4.452583700206957, 
      0.0134999999999999998`2.130333768495006}, {
     4.3780999999999998806`4.641285677047399, 
      0.0388000000000000012`2.5888317255942073}}, {
    "", "aug-cc-pVDZ", {0``4., 0.0281999999999999994`2.4502491083193614}, {
     1.4669000000000000927`4.166400508575069, 
      2.0129000000000001336`4.303822199862847}, {
     2.7846999999999999531`4.444778414819479, 
      0.0155999999999999993`2.1931245983544616}, {
     4.3596000000000003638`4.63944664391034, 
      0.0386999999999999983`2.587710965018911}}, {
    "", "aug-cc-pVTZ", {0``4., 0.0287999999999999992`2.459392487759231}, {
     1.8514999999999999236`4.267523716385462, 
      2.0139999999999997904`4.304059466217599}, {
     1.4616999999999999993`4.164858246962555, 
      0.0173999999999999988`2.2405492482826}, {
     4.3570000000000002061`4.6391875599357535, 
      0.0396000000000000033`2.597695185925512}}, {
    "SF-TD-CAM-B3LYP", "6-31+G(d)", {
     0``4., 0.0137999999999999998`2.1398790864012365}, {
     1.749900000000000011`4.2430132311496775, 
      1.9895000000000000462`4.298743943482407}, {
     2.3365000000000000213`4.368565785360332, 
      0.0292000000000000003`2.465382851448418}, {
     3.3147999999999999687`4.520457330171663, 
      0.0166000000000000002`2.220108088040055}}, {
    "", "aug-cc-pVDZ", {0``4., 0.0140000000000000003`2.1461280356782377}, {
     1.7446999999999999176`4.241720761068594, 
      1.9900999999999999801`4.298874899704699}, {
     2.3227000000000002089`4.365993119934445, 
      0.0309999999999999998`2.4913616938342726}, {
     4.1402999999999998693`4.6170318105953445, 
      0.0229999999999999996`2.361727836017593}}, {
    "", "aug-cc-pVTZ", {0``4., 0.0145000000000000007`2.161368002234975}, {
     1.7424999999999999378`4.241172786770047, 
      1.9899000000000000021`4.298831252018038}, {
     2.3182000000000000384`4.365150901493603, 
      0.032599999999999997`2.513217600067939}, {
     4.1379000000000001336`4.6167799909278395, 
      0.0235000000000000001`2.3710678622717363}}, {
    "SF-TD-\[Omega]B97X-V", "6-31+G(d)", {
     0``4., 0.0134000000000000005`2.1271047983648077}, {
     1.8104999999999999982`4.257798529153031, 
      1.9871000000000000885`4.298219723353091}, {
     2.3768000000000002458`4.375992638795608, 0.0281`2.44870631990508}, {
     4.2198999999999999844`4.625302159501302, 
      0.0223999999999999998`2.3502480183341627}}, {
    "", "aug-cc-pVDZ", {0``4., 0.0142000000000000008`2.1522883443830563}, {
     1.7998000000000000664`4.255224247479844, 
      1.9867999999999998995`4.298154151323185}, {
     2.3559000000000001052`4.372156852171986, 
      0.0328000000000000028`2.5158738437116788}, {
     4.2165999999999996817`4.624962404421975, 
      0.0234000000000000007`2.369215857410143}}, {
    "", "aug-cc-pVTZ", {0``4., 0.0146000000000000001`2.164352855784437}, {
     1.7967999999999999527`4.254499738917382, 
      1.9863999999999999435`4.298066706546508}, {
     2.3510999999999997456`4.371271101487585, 
      0.0345999999999999988`2.5390760987927763}, {
     4.2127999999999996561`4.624570841761993, 
      0.0239000000000000011`2.3783979009481375}}, {
    "SF-ADC(2)-s", "6-31+G(d)", {0``4., ""}, {
     1.5774080000000001434`4.197944039068329, ""}, {
     3.30336799999999986`4.518956957423446, ""}, {
     4.1962360000000007432`4.622859905311681, ""}}, {
    "", "aug-cc-pVDZ", {0``4., ""}, {
     1.5127759999999998985`4.179774625864584, ""}, {
     3.116163999999999934`4.493620306003343, ""}, {
     4.1138700000000003598`4.614250563689602, ""}}, {
    "", "aug-cc-pVTZ", {0``4., ""}, {
     1.5306519999999999015`4.184876463292042, ""}, {
     3.0986650000000000027`4.491174626734403, ""}, {
     4.1307139999999993307`4.616025126585965, ""}}, {
    "", "aug-cc-pVQZ", {0``4., ""}, {
     1.5438300000000000356`4.188599475969471, ""}, {
     3.1005599999999997607`4.4914401399457615, ""}, {
     4.1402299999999998548`4.617024467921933, ""}}, {
    "SF-ADC(2)-x", "6-31+G(d)", {0``4., ""}, {
     1.5574530000000001984`4.192414949617798, ""}, {
     3.2320130000000002468`4.50947309895184, ""}, {
     3.7275439999999999685`4.571422778575582, ""}}, {
    "", "aug-cc-pVDZ", {0``4., ""}, {
     1.5238719999999998933`4.18294848929473, ""}, {
     3.0392369999999999663`4.482764567726849, ""}, {
     3.6805950000000002831`4.565918031806368, ""}}, {
    "", "aug-cc-pVTZ", {0``4., ""}, {
     1.5393840000000000856`4.187346968290876, ""}, {
     3.0313080000000001135`4.481630065666411, ""}, {
     3.7033540000000000347`4.568595227820012, ""}}, {
    "SF-ADC(3)", "6-31+G(d)", {0``4., ""}, {
     1.4349000000000000643`4.156821635591626, ""}, {
     3.3515030000000001209`4.525239612475937, ""}, {
     4.2423130000000002227`4.627602707829309, ""}}, {
    "", "aug-cc-pVDZ", {0``4., ""}, {
     1.4218340000000000423`4.15284889520368, ""}, {
     3.1796060000000001544`4.502373307837551, ""}, {
     4.2080610000000007176`4.62408202671873, ""}}, {
    "", "aug-cc-pVTZ", {0``4., ""}, {
     1.4188459999999998296`4.151935260165229, ""}, {
     3.1619320000000001869`4.499952525829485, ""}, {
     4.2235059999999995384`4.625673115486828, ""}}, {
    "SF-EOM-CCSD", "6-31+G(d)", {0``4., ""}, {
     1.6628000000000000558`4.2208400158341774, ""}, {
     3.5152000000000001023`4.545950039576435, ""}, {
     4.2754000000000003112`4.630976752904219, ""}}, {
    "", "aug-cc-pVDZ", {0``4., ""}, {
     1.6106000000000000316`4.206987694756409, ""}, {
     3.3147000000000002018`4.520444228294238, ""}, {
     3.8559999999999998721`4.586137025230793, ""}}, {
    "", "aug-cc-pVTZ", {0``4., ""}, {
     1.6090999999999999748`4.2065830348377915, ""}, {
     3.2930000000000001492`4.517591730711908, ""}, {
     4.2450000000000001066`4.627877694579971, ""}}, {
    "SF-EOM-CC(2,3)", "6-31+G(d)", {0``4., ""}, {
     1.4904999999999999361`4.1733319803686495, ""}, {
     3.3326999999999999957`4.522796221488767, ""}, {
     4.0606999999999997542`4.608600905481854, ""}}, {
    "", "aug-cc-pVDZ", {0``4., ""}, {
     1.463999999999999968`4.1655410767223735, ""}, {
     3.1561000000000003496`4.499150755234519, ""}, {
     4.0270999999999999019`4.6049924140397565, ""}}}, 
   TableHeadings -> {
    None, {"Method", "Basis", 
      "1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \
\(1\)]\)\!\(\*SubscriptBox[\(A\), \(g\)]\)", 
      "1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \
\(3\)]\)\!\(\*SubscriptBox[\(B\), \(1  g\)]\)", 
      "1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \
\(1\)]\)\!\(\*SubscriptBox[\(B\), \(1  g\)]\)", 
      "2 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \
\(1\)]\)\!\(\*SubscriptBox[\(A\), \(g\)]\)"}}, TableAlignments -> 
   Left]]], "Output",
 CellChangeTimes->{
  3.820594459378104*^9, {3.820594664055993*^9, 3.820594702507551*^9}, {
   3.820594745744074*^9, 3.820594809777307*^9}, {3.8205948878054132`*^9, 
   3.820594899411694*^9}, 3.820594942424707*^9, 3.820595003066334*^9, 
   3.820595227795158*^9, 3.8205965994652233`*^9, {3.8206717905957947`*^9, 
   3.820671800550408*^9}, 3.82067187567984*^9, {3.8207671168777313`*^9, 
   3.820767127170104*^9}, 3.820767631786058*^9, 3.821172903765006*^9, 
   3.8211791508106623`*^9, 3.8213763022293053`*^9, {3.821764094050694*^9, 
   3.8217641223298273`*^9}, 3.8217642840661592`*^9, 3.8221497322658367`*^9, {
   3.822149785975292*^9, 3.822149815260906*^9}, {3.822149941715822*^9, 
   3.822150010281708*^9}, 3.822150095342737*^9, 3.8225352700920773`*^9, {
   3.822535324153667*^9, 3.822535353289237*^9}, 3.8225354203926888`*^9},
 CellLabel->
  "Out[39]//TableForm=",ExpressionUUID->"369002aa-4c1c-4474-b955-\
19550957af05"]
}, Open  ]]
}, Closed]],

Cell[CellGroupData[{

Cell["Graph", "Subsection",
 CellChangeTimes->{{3.81572801260189*^9, 
  3.815728013465206*^9}},ExpressionUUID->"a0eea47c-0908-49f4-87f8-\
8a7d458525f2"],

Cell[BoxData[{
 RowBox[{
  RowBox[{"\[CapitalDelta]\[CapitalEpsilon]", "=", 
   RowBox[{"Table", "[", 
    RowBox[{
     RowBox[{"CBDD2h", "\[LeftDoubleBracket]", 
      RowBox[{";;", ",", "k"}], "\[RightDoubleBracket]"}], ",", 
     RowBox[{"{", 
      RowBox[{"k", ",", "2", ",", "12"}], "}"}]}], "]"}]}], 
  ";"}], "\[IndentingNewLine]", 
 RowBox[{
  RowBox[{"state", "=", 
   RowBox[{"CBDD2h", "\[LeftDoubleBracket]", 
    RowBox[{";;", ",", "1"}], "\[RightDoubleBracket]"}]}], 
  ";"}], "\[IndentingNewLine]", 
 RowBox[{
  RowBox[{"method", "=", 
   RowBox[{"{", 
    RowBox[{
    "\"\<SF-TDB3LYP\>\"", ",", "\"\<SF-TDBH\\\\&HLYP\>\"", ",", 
     "\"\<SF-CIS\>\"", ",", "\"\<SF-BSE@G$_0$W$_0$\>\"", ",", 
     "\"\<SF-dBSE@G$_0$W$_0$\>\"", ",", "\"\<SF-ADC(2)-s\>\"", ",", 
     "\"\<SF-ADC(2)-x\>\"", ",", "\"\<SF-ADC(3)\>\"", ",", 
     "\"\<EOM-SF-CCSD\>\"", ",", "\"\<EOM-SF-CCSD(fT)\>\"", ",", 
     "\"\<EOM-SF-CCSD(dT)\>\""}], "}"}]}], ";"}], "\[IndentingNewLine]", 
 RowBox[{
  RowBox[{"color", "=", 
   RowBox[{"{", 
    RowBox[{
    "Red", ",", "Red", ",", "Red", ",", "Purple", ",", "Blue", ",", "Blue", 
     ",", "Orange", ",", "Orange", ",", "Orange", ",", "Black", ",", "Black", 
     ",", "Black"}], "}"}]}], ";"}]}], "Input",
 CellChangeTimes->{{3.815391447263088*^9, 3.8153915583696947`*^9}, {
   3.815391622062799*^9, 3.81539162625043*^9}, {3.815392844211356*^9, 
   3.8153928836939*^9}, {3.815393092258647*^9, 3.815393132674279*^9}, {
   3.8153932602305183`*^9, 3.8153933247257767`*^9}, {3.8154594299471607`*^9, 
   3.8154594302816877`*^9}, {3.815728026630252*^9, 3.815728031199445*^9}, {
   3.815728070833392*^9, 3.815728093160161*^9}, {3.8157286887990932`*^9, 
   3.815728768663549*^9}, {3.815728907226475*^9, 3.81572894011137*^9}, {
   3.815729044043872*^9, 3.815729059412303*^9}, {3.815733786078485*^9, 
   3.815733821629839*^9}, {3.815733882176507*^9, 3.81573389979125*^9}, {
   3.815733956242939*^9, 3.815733961956698*^9}, {3.815733995030712*^9, 
   3.8157340525515537`*^9}, {3.8157340952998457`*^9, 
   3.8157340990147743`*^9}, {3.815734471521256*^9, 3.815734585494651*^9}, 
   3.8193013337044153`*^9, {3.8193013637649393`*^9, 3.8193013747334623`*^9}, {
   3.8193015162097063`*^9, 3.819301539437615*^9}, {3.819301574519876*^9, 
   3.8193015752886*^9}, {3.81930176645378*^9, 3.819301766832263*^9}, {
   3.819301892054942*^9, 3.81930191937278*^9}, {3.8193430141656322`*^9, 
   3.819343017404599*^9}, {3.819642275871406*^9, 3.81964227733181*^9}, {
   3.8196423436470823`*^9, 3.819642393755364*^9}, {3.819646550430759*^9, 
   3.819646591460052*^9}, {3.819646627951923*^9, 3.8196466795537367`*^9}, {
   3.8196467383058643`*^9, 3.8196467434906883`*^9}, {3.819962447880218*^9, 
   3.819962452835278*^9}},
 CellLabel->"In[52]:=",ExpressionUUID->"c94fe3f6-bb2b-425b-9436-cceb389f4f54"],

Cell[BoxData[
 RowBox[{"Show", "[", 
  RowBox[{
   RowBox[{"{", "\[IndentingNewLine]", 
    RowBox[{
     RowBox[{"ListPlot", "[", 
      RowBox[{
       RowBox[{"Table", "[", 
        RowBox[{
         RowBox[{"Callout", "[", 
          RowBox[{
           RowBox[{"Table", "[", 
            RowBox[{
             RowBox[{"{", 
              RowBox[{
               RowBox[{
                RowBox[{"2", "m"}], "-", 
                RowBox[{"3", "/", "2"}]}], ",", 
               RowBox[{
               "\[CapitalDelta]\[CapitalEpsilon]", "\[LeftDoubleBracket]", 
                RowBox[{"m", ",", "k"}], "\[RightDoubleBracket]"}]}], "}"}], 
             ",", 
             RowBox[{"{", 
              RowBox[{"m", ",", 
               RowBox[{
               "Length", "[", "\[CapitalDelta]\[CapitalEpsilon]", "]"}]}], 
              "}"}]}], "]"}], ",", 
           RowBox[{
           "state", "\[LeftDoubleBracket]", "k", "\[RightDoubleBracket]"}]}], 
          "]"}], ",", 
         RowBox[{"{", 
          RowBox[{"k", ",", "3"}], "}"}]}], "]"}], ",", 
       RowBox[{"Joined", "\[Rule]", "True"}], ",", 
       RowBox[{"PlotStyle", "\[Rule]", 
        RowBox[{"{", 
         RowBox[{
          RowBox[{"{", 
           RowBox[{"LightGreen", ",", 
            RowBox[{"Thickness", "[", "0.01", "]"}]}], "}"}], ",", 
          RowBox[{"{", 
           RowBox[{"LightOrange", ",", 
            RowBox[{"Thickness", "[", "0.01", "]"}]}], "}"}], ",", 
          RowBox[{"{", 
           RowBox[{"LightRed", ",", 
            RowBox[{"Thickness", "[", "0.01", "]"}]}], "}"}], ",", 
          RowBox[{"{", 
           RowBox[{"LightPurple", ",", 
            RowBox[{"Thickness", "[", "0.01", "]"}]}], "}"}]}], "}"}]}]}], 
      "]"}], "\[IndentingNewLine]", ",", "\[IndentingNewLine]", 
     RowBox[{"Show", "[", "\[IndentingNewLine]", 
      RowBox[{"Table", "[", 
       RowBox[{
        RowBox[{"Plot", "[", 
         RowBox[{
          RowBox[{"If", "[", 
           RowBox[{
            RowBox[{
             RowBox[{
              RowBox[{"2", "m"}], "-", "2"}], "\[LessEqual]", "x", 
             "\[LessEqual]", 
             RowBox[{
              RowBox[{"2", "m"}], "-", "1"}]}], ",", 
            RowBox[{
            "\[CapitalDelta]\[CapitalEpsilon]", "\[LeftDoubleBracket]", "m", 
             "\[RightDoubleBracket]"}]}], "]"}], ",", 
          RowBox[{"{", 
           RowBox[{"x", ",", "0", ",", 
            RowBox[{
             RowBox[{"2", 
              RowBox[{
              "Length", "[", "\[CapitalDelta]\[CapitalEpsilon]", "]"}]}], "-",
              "1"}]}], "}"}], ",", 
          RowBox[{"PlotStyle", "\[Rule]", 
           RowBox[{"Directive", "[", 
            RowBox[{"Thick", ",", 
             RowBox[{
             "color", "\[LeftDoubleBracket]", "m", 
              "\[RightDoubleBracket]"}]}], "]"}]}]}], "]"}], ",", 
        RowBox[{"{", 
         RowBox[{"m", ",", 
          RowBox[{"Length", "[", "\[CapitalDelta]\[CapitalEpsilon]", "]"}]}], 
         "}"}]}], "]"}], "\[IndentingNewLine]", "]"}]}], 
    "\[IndentingNewLine]", "}"}], ",", "\[IndentingNewLine]", 
   RowBox[{"PlotLabel", "\[Rule]", 
    RowBox[{"MaTeX", "[", 
     RowBox[{"\"\<\\\\text{CBD (D$_{2h}$)}\>\"", ",", 
      RowBox[{"FontSize", "\[Rule]", "30"}]}], "]"}]}], ",", 
   "\[IndentingNewLine]", 
   RowBox[{"Frame", "\[Rule]", "True"}], ",", 
   RowBox[{"Axes", "\[Rule]", "False"}], ",", 
   RowBox[{"PlotRange", "\[Rule]", 
    RowBox[{"{", 
     RowBox[{
      RowBox[{"{", 
       RowBox[{
        RowBox[{"-", "0.5"}], ",", "21.5"}], "}"}], ",", 
      RowBox[{"{", 
       RowBox[{"1", ",", "5.6"}], "}"}]}], "}"}]}], ",", 
   RowBox[{"GridLines", "\[Rule]", 
    RowBox[{"{", 
     RowBox[{
      RowBox[{"{", 
       RowBox[{"5.5", ",", "7.5", ",", "11.5", ",", "17.5", ",", "23.5"}], 
       "}"}], ",", "Automatic"}], "}"}]}], ",", 
   RowBox[{"FrameTicks", "\[Rule]", 
    RowBox[{"{", 
     RowBox[{
      RowBox[{"{", 
       RowBox[{"Automatic", ",", "None"}], "}"}], ",", 
      RowBox[{"{", 
       RowBox[{
        RowBox[{"Table", "[", 
         RowBox[{
          RowBox[{"{", 
           RowBox[{
            RowBox[{
             RowBox[{"2", "k"}], "-", 
             RowBox[{"3", "/", "2"}]}], ",", 
            RowBox[{"Rotate", "[", 
             RowBox[{
              RowBox[{"MaTeX", "[", 
               RowBox[{
                RowBox[{"\"\<\\\\text{\>\"", "<>", 
                 RowBox[{
                 "method", "\[LeftDoubleBracket]", "k", 
                  "\[RightDoubleBracket]"}], "<>", "\"\<}\>\""}], ",", 
                RowBox[{"FontSize", "\[Rule]", "20"}]}], "]"}], ",", 
              RowBox[{"\[Pi]", "/", "2"}]}], "]"}]}], "}"}], ",", 
          RowBox[{"{", 
           RowBox[{"k", ",", 
            RowBox[{"Length", "[", "method", "]"}]}], "}"}]}], "]"}], ",", 
        "None"}], "}"}]}], "}"}]}], ",", "\[IndentingNewLine]", 
   RowBox[{"BaseStyle", "\[Rule]", "16"}], ",", 
   RowBox[{"PlotRangePadding", "\[Rule]", "0"}], ",", 
   RowBox[{"FrameStyle", "\[Rule]", 
    RowBox[{"Directive", "[", 
     RowBox[{"Thick", ",", "16", ",", "Black"}], "]"}]}], ",", 
   RowBox[{"AspectRatio", "\[Rule]", "1"}], ",", 
   RowBox[{"FrameLabel", "\[Rule]", 
    RowBox[{"{", 
     RowBox[{"None", ",", 
      RowBox[{"MaTeX", "[", 
       RowBox[{"\"\<\\\\text{Excitation energy (eV)}\>\"", ",", 
        RowBox[{"FontSize", "\[Rule]", "24"}]}], "]"}]}], "}"}]}], ",", 
   RowBox[{"ImageSize", "\[Rule]", "700"}]}], "]"}]], "Input",
 CellChangeTimes->{{3.815391336607777*^9, 3.815391408970666*^9}, {
   3.8153915765783*^9, 3.815391682768703*^9}, {3.815391770429269*^9, 
   3.815391859951474*^9}, {3.8153919192058363`*^9, 3.815392212228739*^9}, {
   3.815392321891568*^9, 3.8153924402101383`*^9}, {3.8153924709245653`*^9, 
   3.815392567876563*^9}, {3.815392629591893*^9, 3.815392719638145*^9}, {
   3.815392770152713*^9, 3.815392817433977*^9}, {3.815392898403816*^9, 
   3.815392905178481*^9}, {3.8153929356979637`*^9, 3.815392949317486*^9}, {
   3.815392995419813*^9, 3.8153930693830633`*^9}, {3.815393140781329*^9, 
   3.8153932067872543`*^9}, {3.815395142627603*^9, 3.815395149446054*^9}, {
   3.815458987991253*^9, 3.815459098583597*^9}, {3.815459329286343*^9, 
   3.8154593377002287`*^9}, {3.8154594678273067`*^9, 3.815459490247451*^9}, {
   3.8157280344483557`*^9, 3.815728063998728*^9}, {3.815728340223858*^9, 
   3.815728415744893*^9}, {3.815728452660318*^9, 3.8157285898041286`*^9}, {
   3.815728649465516*^9, 3.815728670928997*^9}, {3.81572878932498*^9, 
   3.8157287919560537`*^9}, {3.815728842667386*^9, 3.815729029846403*^9}, {
   3.815729090719265*^9, 3.815729234334784*^9}, {3.815729276321967*^9, 
   3.815729411089218*^9}, {3.815729479255727*^9, 3.815729488880513*^9}, {
   3.8157295516375504`*^9, 3.815729582835053*^9}, {3.8157296161415777`*^9, 
   3.815729651400827*^9}, {3.8157324214159613`*^9, 3.815732504794283*^9}, {
   3.815732542690825*^9, 3.815732576685151*^9}, {3.815732626709339*^9, 
   3.815732957867141*^9}, {3.815732990163885*^9, 3.815733011181686*^9}, {
   3.815733281175748*^9, 3.8157334156062593`*^9}, {3.815733538960723*^9, 
   3.815733674125169*^9}, {3.815733836507172*^9, 3.8157338456075687`*^9}, {
   3.815734062774742*^9, 3.815734212106782*^9}, {3.815735484416667*^9, 
   3.815735490272163*^9}, {3.815735525477557*^9, 3.815735569638521*^9}, {
   3.819301583267041*^9, 3.8193016085413322`*^9}, {3.8193017494085627`*^9, 
   3.8193018464115067`*^9}, {3.819343029336529*^9, 3.819343066918728*^9}, {
   3.819343116649365*^9, 3.819343116717484*^9}, {3.819343159074665*^9, 
   3.8193431846918488`*^9}, {3.8193432210110083`*^9, 
   3.8193432211582203`*^9}, {3.819642410654593*^9, 3.819642484837903*^9}, {
   3.819643747220961*^9, 3.819643813869444*^9}, 3.819646602225556*^9, 
   3.819646696546555*^9, {3.819646757710829*^9, 3.819646787268154*^9}, {
   3.8196469381911163`*^9, 3.819646938496934*^9}, {3.819647391467989*^9, 
   3.8196473916167927`*^9}, {3.8199625969944963`*^9, 3.8199626185959787`*^9}, 
   3.819962726387599*^9, {3.819962805959146*^9, 3.819962810893381*^9}},
 CellLabel->"In[56]:=",ExpressionUUID->"ce9a37c9-f290-4ff9-8e20-fb2ac069191f"],

Cell[BoxData["`"], "Input",
 CellChangeTimes->{
  3.815733637549346*^9},ExpressionUUID->"afe9eaa6-d491-4b7a-be7d-\
51d4faa79596"]
}, Closed]]
}, Open  ]],

Cell[CellGroupData[{

Cell[TextData[Cell[BoxData[
 FormBox[
  SubscriptBox["D", 
   RowBox[{"4", "h"}]], 
  TraditionalForm]],ExpressionUUID->"807feb39-7ab4-4773-867b-8890bb8352e2"]], \
"Section",
 CellChangeTimes->{{3.8196438565054092`*^9, 3.819643858041607*^9}, {
  3.819646856676579*^9, 
  3.819646856676668*^9}},ExpressionUUID->"031beb2c-3612-4398-bbed-\
82451a91c66a"],

Cell[CellGroupData[{

Cell["Geometry", "Subsection",
 CellChangeTimes->{{3.820119526099333*^9, 
  3.820119528866288*^9}},ExpressionUUID->"e797c147-2261-4ad9-bf30-\
a876fe039a42"],

Cell[TextData[{
 Cell[BoxData[
  FormBox[
   SubscriptBox["D", 
    RowBox[{"4", "h"}]], TraditionalForm]],ExpressionUUID->
  "d84228b5-a0e0-4cd4-ac52-104804d14f03"],
 " geometry (in angstrom) obtained at the RO-CCSD(T)(full)/aug-cc-pVTZ"
}], "Text",
 CellChangeTimes->{{3.820119534614387*^9, 3.820119562489399*^9}, {
  3.8211849460819263`*^9, 3.8211849475990343`*^9}, {3.821184978173657*^9, 
  3.821184997579742*^9}},ExpressionUUID->"adf832dd-e1af-42ec-b58c-\
cbbbe9c3192b"],

Cell["\<\
C     0.000000    1.017702    0.000000
C     1.017702   -0.000000    0.000000
C    -1.017702    0.000000    0.000000
C    -0.000000   -1.017702    0.000000
H     0.000000    2.092429    0.000000
H     2.092429   -0.000000    0.000000
H    -0.000000   -2.092429    0.000000
H    -2.092429    0.000000    0.000000\
\>", "Text",
 CellChangeTimes->{3.82011957301793*^9, 3.821184944001792*^9, 
  3.821184989643895*^9},ExpressionUUID->"c1f07e0a-8d48-41b9-a295-\
c059851cd566"]
}, Closed]],

Cell[CellGroupData[{

Cell["Data", "Subsection",
 CellChangeTimes->{{3.815728210943774*^9, 
  3.815728212904736*^9}},ExpressionUUID->"0b0b3775-588f-4d6e-8521-\
a48a2543bc88"],

Cell[BoxData[
 RowBox[{
  RowBox[{"CBDD4h", "=", 
   RowBox[{"{", "\[IndentingNewLine]", 
    RowBox[{"(*", " ", "CC3", " ", "*)"}], "\[IndentingNewLine]", 
    RowBox[{
     RowBox[{"{", 
      RowBox[{
      "\"\<CC3\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "\"\<\>\"", ",", 
       "\"\<\>\"", ",", "\"\<\>\""}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "\"\<\>\"", ",", 
       "\"\<\>\"", ",", "\"\<\>\""}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "\"\<\>\"", ",", 
       "\"\<\>\"", ",", "\"\<\>\""}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "\"\<\>\"", ",", 
       "\"\<\>\"", ",", "\"\<\>\""}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SA2", "-", 
       RowBox[{"CASSCF", 
        RowBox[{"(", 
         RowBox[{"4", ",", "4"}], ")"}]}]}], " ", "*)"}], 
     "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<SA2-CASSCF(4,4)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "0.447", ",", 
       "2.257", ",", "3.549"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "0.438", ",", "2.240", ",",
        "3.443"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "0.434", ",", "2.234", ",",
        "3.424"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "0.435", ",", "2.235", ",",
        "3.427"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"CASPT2", 
       RowBox[{"(", 
        RowBox[{"4", ",", "4"}], ")"}]}], " ", "*)"}], "\[IndentingNewLine]", 
     
     RowBox[{"{", 
      RowBox[{
      "\"\<CASPT2(4,4)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "0.176", ",", 
       "1.588", ",", "1.899"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "0.137", ",", "1.540", ",",
        "1.708"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "0.128", ",", "1.506", ",",
        "1.635"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "0.128", ",", "1.498", ",",
        "1.612"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SC", "-", 
       RowBox[{"NEVPT2", 
        RowBox[{"(", 
         RowBox[{"4", ",", "4"}], ")"}]}]}], " ", "*)"}], 
     "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<SC-NEVPT2(4,4)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "0.083", ",", 
       "1.520", ",", "1.380"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "0.037", ",", "1.465", ",",
        "1.140"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "0.024", ",", "1.428", ",",
        "1.055"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "0.024", ",", "1.420", ",",
        "1.030"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"PC", "-", 
       RowBox[{"NEVPT2", 
        RowBox[{"(", 
         RowBox[{"4", ",", "4"}], ")"}]}]}], " ", "*)"}], 
     "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<PC-NEVPT2(4,4)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "0.085", ",", 
       "1.496", ",", "1.329"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "0.039", ",", "1.440", ",",
        "1.088"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "0.026", ",", "1.403", ",",
        "1.003"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "0.026", ",", "1.395", ",",
        "0.977"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"MRCI", 
       RowBox[{"(", 
        RowBox[{"4", ",", "4"}], ")"}]}], " ", "*)"}], "\[IndentingNewLine]", 
     
     RowBox[{"{", 
      RowBox[{
      "\"\<MRCI(4,4)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "0.297", ",", 
       "1.861", ",", "2.571"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "0.273", ",", "1.823", ",",
        "2.419"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "0.271", ",", "1.824", ",",
        "2.415"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "0.273", ",", "1.825", ",",
        "2.413"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SA2", "-", 
       RowBox[{"CASSCF", 
        RowBox[{"(", 
         RowBox[{"12", ",", "12"}], ")"}]}]}], " ", "*)"}], 
     "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<SA2-CASSCF(12,12)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "0.386", 
       ",", "1.974", ",", "2.736"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "0.374", ",", "1.947", ",",
        "2.649"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "0.370", ",", "1.943", ",",
        "2.634"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "0.371", ",", "1.945", ",",
        "2.637"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"CASPT2", 
       RowBox[{"(", 
        RowBox[{"12", ",", "12"}], ")"}]}], " ", "*)"}], 
     "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<CASPT2(12,12)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "0.235", ",", 
       "1.635", ",", "2.170"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "0.203", ",", "1.588", ",",
        "2.015"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "0.183", ",", "1.538", ",",
        "1.926"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "0.179", ",", "1.522", ",",
        "1.898"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"SC", "-", 
       RowBox[{"NEVPT2", 
        RowBox[{"(", 
         RowBox[{"12", ",", "12"}], ")"}]}]}], " ", "*)"}], 
     "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<SC-NEVPT2(12,12)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "0.218", ",",
        "1.644", ",", "2.143"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "0.189", ",", "1.600", ",",
        "1.991"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "0.165", ",", "1.546", ",",
        "1.892"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "0.160", ",", "1.529", ",",
        "1.862"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", 
      RowBox[{"PC", "-", 
       RowBox[{"NEVPT2", 
        RowBox[{"(", 
         RowBox[{"12", ",", "12"}], ")"}]}]}], " ", "*)"}], 
     "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<PC-NEVPT2(12,12)\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "0.189", ",",
        "1.579", ",", "2.020"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "0.156", ",", "1.530", ",",
        "1.854"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVTZ\>\"", ",", "0.131", ",", "1.476", ",",
        "1.756"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{
      "\"\<\>\"", ",", "\"\<aug-cc-pVQZ\>\"", ",", "0.126", ",", "1.460", ",",
        "1.727"}], "}"}], ",", "\[IndentingNewLine]", 
     RowBox[{"(*", " ", "CIPSI", " ", "*)"}], "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<CIPSI\>\"", ",", "\"\<6-31+G(d)\>\"", ",", 
       RowBox[{"Around", "[", 
        RowBox[{"0.218", ",", "0.028"}], "]"}], ",", 
       RowBox[{"Around", "[", 
        RowBox[{"1.602", ",", "0.007"}], "]"}], ",", 
       RowBox[{"Around", "[", 
        RowBox[{"2.126", ",", "0.041"}], "]"}]}], "}"}], ",", 
     "\[IndentingNewLine]", 
     RowBox[{"{", 
      RowBox[{"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "\"\<\>\"", ",", 
       RowBox[{"Around", "[", 
        RowBox[{"1.587", ",", "0.005"}], "]"}], ",", 
       RowBox[{"Around", "[", 
        RowBox[{"2.102", ",", "0.027"}], "]"}]}], "}"}]}], 
    "\[IndentingNewLine]", "}"}]}], ";"}]], "Input",
 CellChangeTimes->CompressedData["
1:eJwd0F9IU2EYBvC5CJIpBZZiytgscikWRqigHD0XxSbTwBJ2EQouB0XMEBX/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  "],
 CellLabel->"In[8]:=",ExpressionUUID->"0fe9f196-cce7-4233-9666-614981e2b593"]
}, Open  ]],

Cell[CellGroupData[{

Cell["Table of excitation energies", "Subsection",
 CellChangeTimes->{{3.81246742284888*^9, 3.812467426356081*^9}, {
  3.815728206364393*^9, 3.81572820807975*^9}, {3.8196448855339518`*^9, 
  3.819644895161807*^9}},ExpressionUUID->"29d9a581-07ec-4f13-a8a0-\
7566f2d2f79d"],

Cell[CellGroupData[{

Cell[BoxData[
 RowBox[{"TableForm", "[", 
  RowBox[{"CBDD4h", ",", "\[IndentingNewLine]", 
   RowBox[{"TableHeadings", "\[Rule]", 
    RowBox[{"{", 
     RowBox[{"None", ",", 
      RowBox[{"{", 
       RowBox[{
       "\"\<Method\>\"", ",", "\"\<Basis\>\"", ",", 
        "\"\<1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \
\(3\)]\)\!\(\*SubscriptBox[\(A\), \(2  g\)]\)\>\"", ",", 
        "\"\<1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \
\(1\)]\)\!\(\*SubscriptBox[\(A\), \(1  g\)]\)\>\"", ",", 
        "\"\<1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \
\(1\)]\)\!\(\*SubscriptBox[\(B\), \(2  g\)]\)\>\""}], "}"}]}], "}"}]}], ",", 
   " ", 
   RowBox[{"TableAlignments", "\[Rule]", "Left"}]}], "]"}]], "Input",
 CellChangeTimes->{{3.8124556299606953`*^9, 3.812456068618113*^9}, {
   3.8124561363369207`*^9, 3.812456197829088*^9}, {3.8124562429685*^9, 
   3.812456260620059*^9}, {3.812456331353037*^9, 3.812456384093768*^9}, {
   3.812456573030534*^9, 3.8124566133288307`*^9}, 3.812456659150004*^9, {
   3.812456797405002*^9, 3.8124568446428843`*^9}, {3.81245701524162*^9, 
   3.812457045598267*^9}, 3.812457174657404*^9, {3.812457293034042*^9, 
   3.812457340284532*^9}, 3.8124573713758183`*^9, {3.8124574135109253`*^9, 
   3.812457467988901*^9}, {3.812457525670442*^9, 3.8124575800592833`*^9}, {
   3.812471509708454*^9, 3.8124715175446997`*^9}, {3.812471613960926*^9, 
   3.812471760379608*^9}, {3.812471807962068*^9, 3.812471816235973*^9}, {
   3.812471988217773*^9, 3.812472032321349*^9}, {3.812472081700213*^9, 
   3.812472104421781*^9}, {3.812905577293921*^9, 3.812905591905593*^9}, {
   3.812905701723777*^9, 3.812905738566313*^9}, 3.812906324680492*^9, {
   3.812906383422841*^9, 3.812906439251058*^9}, {3.8129072174245987`*^9, 
   3.8129072178235207`*^9}, {3.81290783650852*^9, 3.812907839973118*^9}, {
   3.812908188519864*^9, 3.812908188749086*^9}, {3.812908398082901*^9, 
   3.812908398483513*^9}, {3.812908465537078*^9, 3.812908481116406*^9}, {
   3.8129085173473454`*^9, 3.812908557109565*^9}, {3.812908776475946*^9, 
   3.812908776824605*^9}, {3.812908820719648*^9, 3.812908909368223*^9}, 
   3.8133809253635273`*^9, {3.813402482937264*^9, 3.813402484919916*^9}, {
   3.815727989997191*^9, 3.815728003482004*^9}, {3.819644301685548*^9, 
   3.819644305685028*^9}, {3.819644418060289*^9, 3.8196444431646976`*^9}, 
   3.819644476706355*^9, {3.81964450923114*^9, 3.8196445638056383`*^9}, {
   3.8196446098161077`*^9, 3.819644616512904*^9}, 3.819644758713471*^9, {
   3.819644805886161*^9, 3.8196448188048973`*^9}, {3.819645044650301*^9, 
   3.8196450641286383`*^9}, 3.819646437998444*^9, {3.8196466447559643`*^9, 
   3.8196466485827103`*^9}, {3.819962444574202*^9, 3.8199624447437763`*^9}, {
   3.820119620567943*^9, 3.820119636432824*^9}, {3.820119774500806*^9, 
   3.820119797451242*^9}, {3.820394165740387*^9, 3.820394165850604*^9}, {
   3.8203942656540833`*^9, 3.820394277151956*^9}, 3.822208994665655*^9},
 CellLabel->"In[9]:=",ExpressionUUID->"a64c1c75-5181-46a3-916b-6c0d8d53cd2a"],

Cell[BoxData[
 TagBox[
  TagBox[GridBox[{
     {
      TagBox["\<\"Method\"\>",
       HoldForm], 
      TagBox["\<\"Basis\"\>",
       HoldForm], 
      TagBox["\<\"1 \
\\!\\(\\*SuperscriptBox[\\(\[InvisiblePrefixScriptBase]\\), \\(3\\)]\\)\\!\\(\
\\*SubscriptBox[\\(A\\), \\(2  g\\)]\\)\"\>",
       HoldForm], 
      TagBox["\<\"1 \
\\!\\(\\*SuperscriptBox[\\(\[InvisiblePrefixScriptBase]\\), \\(1\\)]\\)\\!\\(\
\\*SubscriptBox[\\(A\\), \\(1  g\\)]\\)\"\>",
       HoldForm], 
      TagBox["\<\"1 \
\\!\\(\\*SuperscriptBox[\\(\[InvisiblePrefixScriptBase]\\), \\(1\\)]\\)\\!\\(\
\\*SubscriptBox[\\(B\\), \\(2  g\\)]\\)\"\>",
       HoldForm]},
     {"\<\"CC3\"\>", "\<\"6-31+G(d)\"\>", "\<\"\"\>", "\<\"\"\>", \
"\<\"\"\>"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>"},
     {"\<\"SA2-CASSCF(4,4)\"\>", "\<\"6-31+G(d)\"\>", "0.447`", "2.257`", 
      "3.549`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "0.438`", "2.24`", "3.443`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "0.434`", "2.234`", "3.424`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "0.435`", "2.235`", "3.427`"},
     {"\<\"CASPT2(4,4)\"\>", "\<\"6-31+G(d)\"\>", "0.176`", "1.588`", 
      "1.899`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "0.137`", "1.54`", "1.708`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "0.128`", "1.506`", "1.635`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "0.128`", "1.498`", "1.612`"},
     {"\<\"SC-NEVPT2(4,4)\"\>", "\<\"6-31+G(d)\"\>", "0.083`", "1.52`", 
      "1.38`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "0.037`", "1.465`", "1.14`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "0.024`", "1.428`", "1.055`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "0.024`", "1.42`", "1.03`"},
     {"\<\"PC-NEVPT2(4,4)\"\>", "\<\"6-31+G(d)\"\>", "0.085`", "1.496`", 
      "1.329`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "0.039`", "1.44`", "1.088`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "0.026`", "1.403`", "1.003`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "0.026`", "1.395`", "0.977`"},
     {"\<\"MRCI(4,4)\"\>", "\<\"6-31+G(d)\"\>", "0.297`", "1.861`", 
      "2.571`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "0.273`", "1.823`", "2.419`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "0.271`", "1.824`", "2.415`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "0.273`", "1.825`", "2.413`"},
     {"\<\"SA2-CASSCF(12,12)\"\>", "\<\"6-31+G(d)\"\>", "0.386`", "1.974`", 
      "2.736`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "0.374`", "1.947`", "2.649`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "0.37`", "1.943`", "2.634`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "0.371`", "1.945`", "2.637`"},
     {"\<\"CASPT2(12,12)\"\>", "\<\"6-31+G(d)\"\>", "0.235`", "1.635`", 
      "2.17`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "0.203`", "1.588`", "2.015`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "0.183`", "1.538`", "1.926`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "0.179`", "1.522`", "1.898`"},
     {"\<\"SC-NEVPT2(12,12)\"\>", "\<\"6-31+G(d)\"\>", "0.218`", "1.644`", 
      "2.143`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "0.189`", "1.6`", "1.991`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "0.165`", "1.546`", "1.892`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "0.16`", "1.529`", "1.862`"},
     {"\<\"PC-NEVPT2(12,12)\"\>", "\<\"6-31+G(d)\"\>", "0.189`", "1.579`", 
      "2.02`"},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "0.156`", "1.53`", "1.854`"},
     {"\<\"\"\>", "\<\"aug-cc-pVTZ\"\>", "0.131`", "1.476`", "1.756`"},
     {"\<\"\"\>", "\<\"aug-cc-pVQZ\"\>", "0.126`", "1.46`", "1.727`"},
     {"\<\"CIPSI\"\>", "\<\"6-31+G(d)\"\>", 
      InterpretationBox[
       TemplateBox[{"0.218", "0.028"},
        "Around"],
       Around[0.218, 0.028]], 
      InterpretationBox[
       TemplateBox[{"1.602", "0.007"},
        "Around"],
       Around[1.602, 0.007]], 
      InterpretationBox[
       TemplateBox[{"2.13", "0.04"},
        "Around"],
       Around[2.126, 0.041]]},
     {"\<\"\"\>", "\<\"aug-cc-pVDZ\"\>", "\<\"\"\>", 
      InterpretationBox[
       TemplateBox[{"1.587", "0.005"},
        "Around"],
       Around[1.587, 0.005]], 
      InterpretationBox[
       TemplateBox[{"2.102", "0.027"},
        "Around"],
       Around[2.102, 0.027]]}
    },
    GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
    GridBoxDividers->{
     "Columns" -> {{False}}, "Rows" -> {False, True, {False}, False}},
    GridBoxSpacings->{"Columns" -> {
        Offset[0.27999999999999997`], {
         Offset[2.0999999999999996`]}, 
        Offset[0.27999999999999997`]}, "Rows" -> {
        Offset[0.2], {
         Offset[0.4]}, 
        Offset[0.2]}}],
   {None, OutputFormsDump`HeadedColumns}],
  Function[BoxForm`e$, 
   TableForm[
   BoxForm`e$, 
    TableHeadings -> {
     None, {"Method", "Basis", 
       "1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \(3\)]\)\!\(\
\*SubscriptBox[\(A\), \(2  g\)]\)", 
       "1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \(1\)]\)\!\(\
\*SubscriptBox[\(A\), \(1  g\)]\)", 
       "1 \!\(\*SuperscriptBox[\(\[InvisiblePrefixScriptBase]\), \(1\)]\)\!\(\
\*SubscriptBox[\(B\), \(2  g\)]\)"}}, TableAlignments -> Left]]]], "Output",
 CellChangeTimes->{
  3.820386261119042*^9, 3.820386308590036*^9, {3.82038666589384*^9, 
   3.820386671252273*^9}, 3.8203875073095703`*^9, {3.820387663511159*^9, 
   3.8203876905027437`*^9}, {3.820388098848071*^9, 3.8203881096802692`*^9}, {
   3.820388142944037*^9, 3.8203881538252077`*^9}, 3.820393447224986*^9, 
   3.820394166176065*^9, 3.820394278565033*^9, 3.8204809981875134`*^9, 
   3.822208876414875*^9, 3.822208995715869*^9, 3.8225345151311626`*^9, 
   3.822534962579447*^9, 3.822535260069734*^9, 3.8226680926568213`*^9, 
   3.8226686319292297`*^9, {3.8235302516364937`*^9, 3.823530264731718*^9}},
 CellLabel->
  "Out[9]//TableForm=",ExpressionUUID->"98221e1a-5f90-414a-af92-51d6833140e8"]
}, Open  ]],

Cell[BoxData["\[IndentingNewLine]"], "Input",
 CellChangeTimes->{
  3.822208995773974*^9},ExpressionUUID->"91058d2c-e268-4c8b-8ff4-\
d01b8a02c12e"]
}, Open  ]]
}, Open  ]],

Cell[CellGroupData[{

Cell["Autoisomerisation", "Section",
 CellChangeTimes->{{3.823483870042284*^9, 
  3.8234838734013023`*^9}},ExpressionUUID->"5e574607-3b56-4320-867c-\
484c37c5330b"],

Cell[CellGroupData[{

Cell["Data", "Subsection",
 CellChangeTimes->{{3.815728210943774*^9, 
  3.815728212904736*^9}},ExpressionUUID->"1c76f8e7-0977-47de-b4f9-\
95febd6ffe98"],

Cell[BoxData[
 RowBox[{
  RowBox[{"Auto", "=", 
   RowBox[{"{", "\[IndentingNewLine]", " ", 
    RowBox[{
     RowBox[{"{", 
      RowBox[{
      "\"\<CASSCF(4,4)\>\"", ",", "\"\<\>\"", ",", "\"\<\>\"", ",", "7.44", 
       ",", "7.52"}], "}"}], ",", "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<CASPT2(4,4)\>\"", ",", "\"\<\>\"", ",", "\"\<\>\"", ",", "3.88", 
       ",", "3.70"}], "}"}], ",", "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<NEVPT2(4,4)\>\"", ",", "\"\<\>\"", ",", "\"\<\>\"", ",", "9.34", 
       ",", "9.28"}], "}"}], ",", "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<CASSCF(12,12)\>\"", ",", "\"\<\>\"", ",", "\"\<\>\"", ",", "11.42",
        ",", "11.54"}], "}"}], ",", "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<CASPT2(12,12)\>\"", ",", "\"\<\>\"", ",", "\"\<\>\"", ",", "5.11", 
       ",", "5.24"}], "}"}], ",", "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<NEVPT2(12,12)\>\"", ",", "\"\<\>\"", ",", "\"\<\>\"", ",", "8.28", 
       ",", "8.28"}], "}"}], ",", "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<CC3\>\"", ",", "\"\<\>\"", ",", "\"\<\>\"", ",", "\"\<\>\"", ",", 
       "\"\<\>\""}], "}"}], ",", "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{
      "\"\<MR-AQCC,\>\"", ",", "\"\<\>\"", ",", "\"\<\>\"", ",", "\"\<\>\"", 
       ",", "8.3"}], "}"}], ",", "\[IndentingNewLine]", " ", 
     RowBox[{"{", 
      RowBox[{"\"\<CIPSI\>\"", ",", 
       RowBox[{"Around", "[", 
        RowBox[{"7.86", " ", ",", " ", "0.28"}], "]"}], ",", "\"\<\>\"", ",", 
       "\"\<\>\"", ",", "\"\<\>\""}], "}"}]}], "\[IndentingNewLine]", "}"}]}],
   ";"}]], "Input",
 CellChangeTimes->CompressedData["
1:eJwdzX0s1HEcB/C7M0Yho+QudBWG0wNyFTl+pgcmNlNoNToPLTXKJE9xOkmr
a9TyMM+sdSdZR1FUl+rmYS45ViNWLU/Lb/Kw1e1Cfd+/Pz57be/39v5sE6eE
J3BYLNY+cjAul/064TJNXavWq6BivOA9nEnZoIYfBSPBU8T9p9aHQHVPsTEr
naZci/Wm8A03VB1CnOFlDkL7+LARmL7wawyW7346CS1Mfq5C69FWzjGiQ7KJ
PdT2DYzeJtaIF75AUYjVLEzsbtLDfm2FlYzYkGewEXKW1nQfiKkKoR5OR0kF
g8RXwgc74ZhEdA7GcdNy4ZxpUAEMPl50Hyqp6Wr4O3xTI/RvO9gML7ztYKSV
fCUMfaTvhu2Lu3rgnbJkDexLkwzDiE+GM0xfS+VosS9KYhSfnnBZJfrI1K5w
8uWKB+QpXnjC6dLUzU5XiCqascrmsB30ljYw8vU1RnthvtwYup21MYPCSncL
OF+is4MOQwb2MFCneuhFtL3kKYfVidzHMHoHuwVa1y2XnCAG+DpUQs6arB46
i281wl4voRxa+h19Bvf0t3fCQA9NL4zVmCzBnK4ubiT+X/3uCOMdFxmrorcJ
mHxFynheofE6STziNiiEfCOpLxQ0JAVAzvI98U3iitY0DqrMLPsjMmiqdK6c
kSXjFTYR/Z+UMQZwt3+F6sUcxpagWtHFTJoal//wg1HJvED4mXJhpFPacqHv
8HNG56G6dW5ZNPWvfoKxQJ3PniWazzkZw7vuqT4u2cSYP4wDLq5rW3NoShJz
iM0nfssIUyYRh657t0LzG3+3dBANsypsYfN8ZB7UTTVKYMsB/0I4+y62CFoI
souh7ZnuTvgfJBnEKQ==
  "],
 CellLabel->"In[19]:=",ExpressionUUID->"1606e71a-fdd3-4bff-84a4-4cf2d64faef5"],

Cell[CellGroupData[{

Cell[BoxData[
 RowBox[{"TableForm", "[", 
  RowBox[{"Auto", ",", "\[IndentingNewLine]", 
   RowBox[{"TableHeadings", "\[Rule]", 
    RowBox[{"{", 
     RowBox[{"None", ",", 
      RowBox[{"{", 
       RowBox[{
       "\"\<Method\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "\"\<aug-cc-pVDZ\>\"",
         ",", "\"\<cc-pVTZ\>\"", ",", "\"\<aug-cc-pVTZ\>\""}], "}"}]}], 
     "}"}]}], ",", " ", 
   RowBox[{"TableAlignments", "\[Rule]", "Left"}]}], "]"}]], "Input",
 CellChangeTimes->{{3.8124556299606953`*^9, 3.812456068618113*^9}, {
   3.8124561363369207`*^9, 3.812456197829088*^9}, {3.8124562429685*^9, 
   3.812456260620059*^9}, {3.812456331353037*^9, 3.812456384093768*^9}, {
   3.812456573030534*^9, 3.8124566133288307`*^9}, 3.812456659150004*^9, {
   3.812456797405002*^9, 3.8124568446428843`*^9}, {3.81245701524162*^9, 
   3.812457045598267*^9}, 3.812457174657404*^9, {3.812457293034042*^9, 
   3.812457340284532*^9}, 3.8124573713758183`*^9, {3.8124574135109253`*^9, 
   3.812457467988901*^9}, {3.812457525670442*^9, 3.8124575800592833`*^9}, {
   3.812471509708454*^9, 3.8124715175446997`*^9}, {3.812471613960926*^9, 
   3.812471760379608*^9}, {3.812471807962068*^9, 3.812471816235973*^9}, {
   3.812471988217773*^9, 3.812472032321349*^9}, {3.812472081700213*^9, 
   3.812472104421781*^9}, {3.812905577293921*^9, 3.812905591905593*^9}, {
   3.812905701723777*^9, 3.812905738566313*^9}, 3.812906324680492*^9, {
   3.812906383422841*^9, 3.812906439251058*^9}, {3.8129072174245987`*^9, 
   3.8129072178235207`*^9}, {3.81290783650852*^9, 3.812907839973118*^9}, {
   3.812908188519864*^9, 3.812908188749086*^9}, {3.812908398082901*^9, 
   3.812908398483513*^9}, {3.812908465537078*^9, 3.812908481116406*^9}, {
   3.8129085173473454`*^9, 3.812908557109565*^9}, {3.812908776475946*^9, 
   3.812908776824605*^9}, {3.812908820719648*^9, 3.812908909368223*^9}, 
   3.8133809253635273`*^9, {3.813402482937264*^9, 3.813402484919916*^9}, {
   3.815727989997191*^9, 3.815728003482004*^9}, {3.819644301685548*^9, 
   3.819644305685028*^9}, {3.819644418060289*^9, 3.8196444431646976`*^9}, 
   3.819644476706355*^9, {3.81964450923114*^9, 3.8196445638056383`*^9}, {
   3.8196446098161077`*^9, 3.819644616512904*^9}, 3.819644758713471*^9, {
   3.819644805886161*^9, 3.8196448188048973`*^9}, {3.819645044650301*^9, 
   3.8196450641286383`*^9}, 3.819646437998444*^9, {3.8196466447559643`*^9, 
   3.8196466485827103`*^9}, {3.819962444574202*^9, 3.8199624447437763`*^9}, {
   3.820119620567943*^9, 3.820119636432824*^9}, {3.820119774500806*^9, 
   3.820119797451242*^9}, {3.822535295408708*^9, 3.822535318649681*^9}, {
   3.82348393279316*^9, 3.823483944885604*^9}, {3.823483979027129*^9, 
   3.8234839805371*^9}, {3.823484162463017*^9, 3.823484164717432*^9}},
 CellLabel->"In[20]:=",ExpressionUUID->"4b815da6-1ca4-49fb-9f5e-99820f6623b2"],

Cell[BoxData[
 TagBox[
  TagBox[GridBox[{
     {
      TagBox["\<\"Method\"\>",
       HoldForm], 
      TagBox["\<\"6-31+G(d)\"\>",
       HoldForm], 
      TagBox["\<\"aug-cc-pVDZ\"\>",
       HoldForm], 
      TagBox["\<\"cc-pVTZ\"\>",
       HoldForm], 
      TagBox["\<\"aug-cc-pVTZ\"\>",
       HoldForm]},
     {"\<\"CASSCF(4,4)\"\>", "\<\"\"\>", "\<\"\"\>", "7.44`", "7.52`"},
     {"\<\"CASPT2(4,4)\"\>", "\<\"\"\>", "\<\"\"\>", "3.88`", "3.7`"},
     {"\<\"NEVPT2(4,4)\"\>", "\<\"\"\>", "\<\"\"\>", "9.34`", "9.28`"},
     {"\<\"CASSCF(12,12)\"\>", "\<\"\"\>", "\<\"\"\>", "11.42`", "11.54`"},
     {"\<\"CASPT2(12,12)\"\>", "\<\"\"\>", "\<\"\"\>", "5.11`", "5.24`"},
     {"\<\"NEVPT2(12,12)\"\>", "\<\"\"\>", "\<\"\"\>", "8.28`", "8.28`"},
     {"\<\"CC3\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>"},
     {"\<\"MR-AQCC,\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "8.3`"},
     {"\<\"CIPSI\"\>", 
      InterpretationBox[
       TemplateBox[{"7.86", "0.28"},
        "Around"],
       Around[7.86, 0.28]], "\<\"\"\>", "\<\"\"\>", "\<\"\"\>"}
    },
    GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
    GridBoxDividers->{
     "Columns" -> {{False}}, "Rows" -> {False, True, {False}, False}},
    GridBoxSpacings->{"Columns" -> {
        Offset[0.27999999999999997`], {
         Offset[2.0999999999999996`]}, 
        Offset[0.27999999999999997`]}, "Rows" -> {
        Offset[0.2], {
         Offset[0.4]}, 
        Offset[0.2]}}],
   {None, OutputFormsDump`HeadedColumns}],
  Function[BoxForm`e$, 
   TableForm[
   BoxForm`e$, 
    TableHeadings -> {
     None, {"Method", "6-31+G(d)", "aug-cc-pVDZ", "cc-pVTZ", "aug-cc-pVTZ"}}, 
    TableAlignments -> Left]]]], "Output",
 CellChangeTimes->{{3.823483975638871*^9, 3.823483981408504*^9}, {
   3.823484174481164*^9, 3.823484178321521*^9}, 3.8234842929658012`*^9, {
   3.82348435661621*^9, 3.823484375795326*^9}},
 CellLabel->
  "Out[20]//TableForm=",ExpressionUUID->"e3c36162-53a5-475b-a036-\
2990f8e6f987"]
}, Open  ]]
}, Open  ]]
}, Open  ]]
}, Open  ]]
},
WindowSize->{1280, 755},
WindowMargins->{{0, Automatic}, {Automatic, 0}},
FrontEndVersion->"12.1 for Mac OS X x86 (64-bit) (March 13, 2020)",
StyleDefinitions->"Default.nb",
ExpressionUUID->"7cfd944c-66c4-4b20-856e-aaf3218a9c33"
]
(* End of Notebook Content *)

(* Internal cache information *)
(*CellTagsOutline
CellTagsIndex->{}
*)
(*CellTagsIndex
CellTagsIndex->{}
*)
(*NotebookFileOutline
Notebook[{
Cell[CellGroupData[{
Cell[580, 22, 157, 3, 98, "Title",ExpressionUUID->"f9fac6ad-b4b0-4fc4-b662-ff26b4fcb383"],
Cell[740, 27, 532, 12, 88, "Input",ExpressionUUID->"73548dbc-1321-4b7c-9133-54658820615c",
 InitializationCell->True]
}, Closed]],
Cell[CellGroupData[{
Cell[1309, 44, 208, 4, 72, "Title",ExpressionUUID->"d98052b5-b8bf-49c7-976f-70f5883fce25"],
Cell[CellGroupData[{
Cell[1542, 52, 302, 8, 68, "Section",ExpressionUUID->"0d5f8085-b423-4bab-b579-a185275ba81f"],
Cell[CellGroupData[{
Cell[1869, 64, 156, 3, 54, "Subsection",ExpressionUUID->"010a9483-a730-4fa6-9b2a-13873895483d"],
Cell[2028, 69, 422, 11, 34, "Text",ExpressionUUID->"203dfa49-b391-422b-90c4-2b6a46c41acd"],
Cell[2453, 82, 618, 12, 196, "Text",ExpressionUUID->"cd19f4a5-5b55-4f6b-ab28-a67e3893faaf"]
}, Closed]],
Cell[CellGroupData[{
Cell[3108, 99, 152, 3, 38, "Subsection",ExpressionUUID->"146f0b45-c767-44b4-adf3-b56aaf7be25a"],
Cell[CellGroupData[{
Cell[3285, 106, 167, 3, 45, "Subsubsection",ExpressionUUID->"85eac05c-0c0d-4570-9562-016c59c123c0"],
Cell[3455, 111, 442, 11, 30, "Input",ExpressionUUID->"5e934c70-0bb3-4c28-a094-c1ba13c9aa1b"],
Cell[3900, 124, 13747, 330, 1564, "Input",ExpressionUUID->"283f461f-fa73-44be-9b2e-3fccbe85020e"]
}, Closed]],
Cell[CellGroupData[{
Cell[17684, 459, 168, 3, 37, "Subsubsection",ExpressionUUID->"496a2a44-bf08-47c1-928f-5e9378cdcbe6"],
Cell[17855, 464, 25106, 641, 1186, "Input",ExpressionUUID->"1f47c0ab-65f0-4e3d-b3bf-78a937e27006"]
}, Closed]]
}, Closed]],
Cell[CellGroupData[{
Cell[43010, 1111, 271, 4, 38, "Subsection",ExpressionUUID->"e9b6b4b3-0323-418a-aaa5-63000ac657a3"],
Cell[CellGroupData[{
Cell[43306, 1119, 3011, 46, 56, "Input",ExpressionUUID->"517fe565-dbd4-4f72-9bce-30280a372548"],
Cell[46320, 1167, 7741, 160, 1056, "Output",ExpressionUUID->"ddbe72aa-df7c-4af1-9126-f3b509f31d5c"]
}, Open  ]],
Cell[CellGroupData[{
Cell[54098, 1332, 1555, 30, 77, "Input",ExpressionUUID->"9326eaa0-341b-4e7e-b996-418c884cb254"],
Cell[55656, 1364, 75951, 1928, 1306, "Output",ExpressionUUID->"369002aa-4c1c-4474-b955-19550957af05"]
}, Open  ]]
}, Closed]],
Cell[CellGroupData[{
Cell[131656, 3298, 152, 3, 38, "Subsection",ExpressionUUID->"a0eea47c-0908-49f4-87f8-8a7d458525f2"],
Cell[131811, 3303, 2808, 53, 115, "Input",ExpressionUUID->"c94fe3f6-bb2b-425b-9436-cceb389f4f54"],
Cell[134622, 3358, 8151, 180, 283, "Input",ExpressionUUID->"ce9a37c9-f290-4ff9-8e20-fb2ac069191f"],
Cell[142776, 3540, 129, 3, 30, "Input",ExpressionUUID->"afe9eaa6-d491-4b7a-be7d-51d4faa79596"]
}, Closed]]
}, Open  ]],
Cell[CellGroupData[{
Cell[142954, 3549, 351, 9, 68, "Section",ExpressionUUID->"031beb2c-3612-4398-bbed-82451a91c66a"],
Cell[CellGroupData[{
Cell[143330, 3562, 156, 3, 54, "Subsection",ExpressionUUID->"e797c147-2261-4ad9-bf30-a876fe039a42"],
Cell[143489, 3567, 475, 11, 34, "Text",ExpressionUUID->"adf832dd-e1af-42ec-b58c-cbbbe9c3192b"],
Cell[143967, 3580, 480, 12, 196, "Text",ExpressionUUID->"c1f07e0a-8d48-41b9-a295-c059851cd566"]
}, Closed]],
Cell[CellGroupData[{
Cell[144484, 3597, 152, 3, 38, "Subsection",ExpressionUUID->"0b0b3775-588f-4d6e-8521-a48a2543bc88"],
Cell[144639, 3602, 10190, 247, 1165, "Input",ExpressionUUID->"0fe9f196-cce7-4233-9666-614981e2b593"]
}, Open  ]],
Cell[CellGroupData[{
Cell[154866, 3854, 271, 4, 54, "Subsection",ExpressionUUID->"29d9a581-07ec-4f13-a8a0-7566f2d2f79d"],
Cell[CellGroupData[{
Cell[155162, 3862, 3042, 47, 56, "Input",ExpressionUUID->"a64c1c75-5181-46a3-916b-6c0d8d53cd2a"],
Cell[158207, 3911, 6021, 125, 804, "Output",ExpressionUUID->"98221e1a-5f90-414a-af92-51d6833140e8"]
}, Open  ]],
Cell[164243, 4039, 147, 3, 52, "Input",ExpressionUUID->"91058d2c-e268-4c8b-8ff4-d01b8a02c12e"]
}, Open  ]]
}, Open  ]],
Cell[CellGroupData[{
Cell[164439, 4048, 164, 3, 67, "Section",ExpressionUUID->"5e574607-3b56-4320-867c-484c37c5330b"],
Cell[CellGroupData[{
Cell[164628, 4055, 152, 3, 54, "Subsection",ExpressionUUID->"1c76f8e7-0977-47de-b4f9-95febd6ffe98"],
Cell[164783, 4060, 2767, 60, 241, "Input",ExpressionUUID->"1606e71a-fdd3-4bff-84a4-4cf2d64faef5"],
Cell[CellGroupData[{
Cell[167575, 4124, 2815, 43, 52, "Input",ExpressionUUID->"4b815da6-1ca4-49fb-9f5e-99820f6623b2"],
Cell[170393, 4169, 1998, 50, 204, "Output",ExpressionUUID->"e3c36162-53a5-475b-a036-2990f8e6f987"]
}, Open  ]]
}, Open  ]]
}, Open  ]]
}, Open  ]]
}
]
*)