4323 lines
173 KiB
Mathematica
4323 lines
173 KiB
Mathematica
(* 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
|
|
tNKo5WGeWetOZR1Fpbq0bh7mkmM1YrGE5bfysJVdqO/7+8dnr+393t4fV0V6
|
|
dBKPw+FIycGEPO6bpHMsc7napIOa0cL3cDp9nR5+lAyFfyfuPrY2Auq7ii05
|
|
WSzjVWziw7eCSH0EcVqY0w9dEqOGYNbcrxFYvuPpJLS1+rECHYZbeAeJbmlW
|
|
LtDY0zd8i1ijmPsC5RH2MzC5s8kEe40V9kXEhktm6yFvYXXpAzFDIzPBqViV
|
|
pJ/4WnZ/GxzJl5+CCYLMPDjLDyuE4Yeu34NaZqoa/o7e0AiDW/c8gqfftVNZ
|
|
rUgLIx+aOmHb/PYueLsszQB7MvMHYcwn82na1zJKI/blKVTF8THxCjGgSO8F
|
|
J18t+0Kh5oUfnCrN2OhxnqhjqVWO+5yhv6qBKjLVWOyCBWpL6H3S0RrKKn1s
|
|
4c+SJWfoNmDmAkOXdA+kRKezfmpYnSx4DOO2cpuhQ91iyWFiSKBbJeStFtVD
|
|
T8XNRtgtlamhXdCBZ3Bnb9tLGOpr6IYnDFYLUNnRITiC/xcn3GGi+zy1Ks5V
|
|
QvNlFTVVY5AeJe737pdBkYUqEEoaUkIgb/Gu4gZx2chPgDpru96YbJYpnS2n
|
|
coqEV5uIwU/KqCGCLV+hfl5JbQ6rlZ/JYZlR9bcgGJsmDIWfGTGVTW/Ng4GD
|
|
z6meA3VrvHNZ5l/9GLVQX8CdIdrMeljCOz4ZAeILxPg/1D6x1+pmJcvkx+/l
|
|
iojj2VHaFOLAFf8WaHPt76Z2onluhRNkXZvHDUR+KjMB/wOXrLIZ
|
|
"],
|
|
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/
|
|
oUMXWGaNoCzIFkqRmeB0qDhtUzaGolvOWWldFNaO5OefCYocNPue7+Lld/HA
|
|
88CrLKsoKpdKJJJkelDfFPGpvJrwLV2iE/b+MLuhUHHcAz+nBvP/ULNuyrTQ
|
|
47Uck9QQPsUiRkFXfKFHSxVO1/mh/Na1IKzZ2lyGLy7af8MTkX8PYOzSoLSA
|
|
etYYKYeB6dmlR9TXZVvfIaeNWYWGyQ8inAm8jOmgdjcfOQml2//2fNTK3gwR
|
|
hnStqX7qRMbbNLhs4m5DfXxVE1yL0phhfnHbM2jjQ11wt+hUD8wbyvkI706N
|
|
MIlNYYOFfeIkHA5f8MLHncY5OF1lWoA3vhwVWG7lGwPo5+4wXU+H/DAYLSxC
|
|
S+m37AP8a+FBDizpsf5MrCV8en3cL2hwqi/fq6N79mLmw7EWx1eqY3RuHLqr
|
|
NSvw+bk+5kwup0yoJ/xG+yDT7JEnQ0dmmBnUXXmvpu68cTJ9hxuj0Dg+4IUk
|
|
sDsLr2pNBLqSumUaquHMInPgfKdfoO6rn6zD8Kv52FWqXnUpDo7131dAcVum
|
|
hJVOU0jVQHj7dfchtCry+jsaCa9LHGFyBe+SfFSHys78D8qrVV0=
|
|
"],
|
|
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 ]]
|
|
}
|
|
]
|
|
*)
|
|
|