6715 lines
289 KiB
Mathematica
6715 lines
289 KiB
Mathematica
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3.777807067079465*^9}, {3.777807127004521*^9, 3.777807199343431*^9}, {
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3.778923889042327*^9, 3.778923934605988*^9}, {3.778923980007208*^9,
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3.7789239846297007`*^9}, {3.778924369699169*^9, 3.778924370162776*^9},
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3.7789244024830427`*^9, {3.778924503828601*^9, 3.778924529401923*^9}, {
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3.778924625404064*^9, 3.778924716560688*^9}, {3.7789248105058117`*^9,
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3.778924811760214*^9}, {3.7789257672352037`*^9, 3.778925786473749*^9}, {
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3.7789485813916903`*^9, 3.778948798444069*^9}, {3.778948832147129*^9,
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3.778948897894413*^9}, {3.778949036373356*^9, 3.778949110013761*^9}},
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CellLabel->"In[46]:=",ExpressionUUID->"3ec08f0d-4141-41ff-b494-a3f3ed3f5aa3"],
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Cell[BoxData[
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TagBox[
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GraphicsBox[{{{}, {{{}, {},
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{RGBColor[0.9, 0.36, 0.054], PointSize[0.012833333333333334`],
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Thickness[Large], CapForm["Butt"],
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LineBox[{{2., 11.350516}, {3., 11.686957}, {4., 11.847418}, {5.,
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11.923517}}]},
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{RGBColor[0.365248, 0.427802, 0.758297], PointSize[
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0.012833333333333334`], Thickness[Large], CapForm["Butt"],
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LineBox[{{2., 11.672942235690916`}, {3., 11.852879773880387`}, {4.,
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11.937573562926028`}, {5., 11.975216904461789`}}]},
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{RGBColor[0.945109, 0.593901, 0.], PointSize[0.012833333333333334`],
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Thickness[Large], CapForm["Butt"],
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LineBox[{{2., 11.720225930649532`}, {3., 11.848048366483786`}, {4.,
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11.92758538051733}, {5., 11.968532706420447`}}]}}, {
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{RGBColor[0.9, 0.36, 0.054], AbsolutePointSize[6], Thickness[Large],
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CapForm["Butt"], GeometricTransformationBox[InsetBox[
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StyleBox["\<\"\[FilledCircle]\"\>",
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StripOnInput->False,
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FontSize->Large], {0., 0.}], {{{2., 11.350516}}, {{3.,
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11.686957}}, {{4., 11.847418}}, {{5., 11.923517}}}]},
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{RGBColor[0.365248, 0.427802, 0.758297], AbsolutePointSize[6],
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Thickness[Large], CapForm["Butt"], GeometricTransformationBox[InsetBox[
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StyleBox["\<\"\[FilledSquare]\"\>",
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StripOnInput->False,
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FontSize->Large], {0., 0.}], {{{2., 11.672942235690916`}}, {{3.,
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11.852879773880387`}}, {{4., 11.937573562926028`}}, {{5.,
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11.975216904461789`}}}]},
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{RGBColor[0.945109, 0.593901, 0.], AbsolutePointSize[6], Thickness[
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Large], CapForm["Butt"], GeometricTransformationBox[InsetBox[
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StyleBox["\<\"\[FilledDiamond]\"\>",
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StripOnInput->False,
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FontSize->Large], {0., 0.}], {{{2., 11.720225930649532`}}, {{3.,
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11.848048366483786`}}, {{4., 11.92758538051733}}, {{5.,
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11.968532706420447`}}}]}, {}}}, {}, {}, {}, {}}, InsetBox[
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TemplateBox[{
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"\"\\!\\(\\*SubscriptBox[\\(G\\), \\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\
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\\), \\(0\\)]\\)@HF\"",
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"\"\\!\\(\\*SubscriptBox[\\(G\\), \
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\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@HF+srLDA\"",
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"\"\\!\\(\\*SubscriptBox[\\(G\\), \
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\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@HF+srPBE\""},
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"PointLegend",
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DisplayFunction->(FormBox[
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StyleBox[
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StyleBox[
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PaneBox[
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TagBox[
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GridBox[{{
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TagBox[
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GridBox[{{
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GraphicsBox[{{
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Directive[
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EdgeForm[
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Directive[
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Opacity[0.3],
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GrayLevel[0]]],
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PointSize[0.154],
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RGBColor[0.9, 0.36, 0.054],
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CapForm["Butt"],
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AbsoluteThickness[1.6],
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Thickness[Large]], {
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LineBox[{{0, 15}, {30, 15}}]}}, {
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Directive[
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EdgeForm[
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Directive[
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Opacity[0.3],
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|
GrayLevel[0]]],
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|
PointSize[0.154],
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|
RGBColor[0.9, 0.36, 0.054],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], {
|
|
InsetBox[
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|
FormBox[
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|
StyleBox["\"\[FilledCircle]\"",
|
|
Directive[
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|
EdgeForm[
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|
Directive[
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|
Opacity[0.3],
|
|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.9, 0.36, 0.054],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], FontSize -> 15, Plain, StripOnInput ->
|
|
False], TraditionalForm],
|
|
NCache[
|
|
Scaled[{
|
|
Rational[1, 2],
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|
Rational[1, 2]}],
|
|
Scaled[{0.5, 0.5}]]]}}}, AspectRatio -> Full,
|
|
ImageSize -> {30, 15}, PlotRangePadding -> None,
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|
ImagePadding -> Automatic,
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|
BaselinePosition -> (Scaled[0.23333333333333334`] ->
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|
Baseline)], #}, {
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GraphicsBox[{{
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Directive[
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EdgeForm[
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Directive[
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Opacity[0.3],
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|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.365248, 0.427802, 0.758297],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
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|
Thickness[Large]], {
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|
LineBox[{{0, 15}, {30, 15}}]}}, {
|
|
Directive[
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|
EdgeForm[
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|
Directive[
|
|
Opacity[0.3],
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|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.365248, 0.427802, 0.758297],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], {
|
|
InsetBox[
|
|
FormBox[
|
|
StyleBox["\"\[FilledSquare]\"",
|
|
Directive[
|
|
EdgeForm[
|
|
Directive[
|
|
Opacity[0.3],
|
|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.365248, 0.427802, 0.758297],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], FontSize -> 15, Plain, StripOnInput ->
|
|
False], TraditionalForm],
|
|
NCache[
|
|
Scaled[{
|
|
Rational[1, 2],
|
|
Rational[1, 2]}],
|
|
Scaled[{0.5, 0.5}]]]}}}, AspectRatio -> Full,
|
|
ImageSize -> {30, 15}, PlotRangePadding -> None,
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|
ImagePadding -> Automatic,
|
|
BaselinePosition -> (Scaled[0.23333333333333334`] ->
|
|
Baseline)], #2}, {
|
|
GraphicsBox[{{
|
|
Directive[
|
|
EdgeForm[
|
|
Directive[
|
|
Opacity[0.3],
|
|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.945109, 0.593901, 0.],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], {
|
|
LineBox[{{0, 15}, {30, 15}}]}}, {
|
|
Directive[
|
|
EdgeForm[
|
|
Directive[
|
|
Opacity[0.3],
|
|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.945109, 0.593901, 0.],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], {
|
|
InsetBox[
|
|
FormBox[
|
|
StyleBox["\"\[FilledDiamond]\"",
|
|
Directive[
|
|
EdgeForm[
|
|
Directive[
|
|
Opacity[0.3],
|
|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.945109, 0.593901, 0.],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], FontSize -> 15, Plain, StripOnInput ->
|
|
False], TraditionalForm],
|
|
NCache[
|
|
Scaled[{
|
|
Rational[1, 2],
|
|
Rational[1, 2]}],
|
|
Scaled[{0.5, 0.5}]]]}}}, AspectRatio -> Full,
|
|
ImageSize -> {30, 15}, PlotRangePadding -> None,
|
|
ImagePadding -> Automatic,
|
|
BaselinePosition -> (Scaled[0.23333333333333334`] ->
|
|
Baseline)], #3}},
|
|
GridBoxAlignment -> {
|
|
"Columns" -> {Center, Left}, "Rows" -> {{Baseline}}},
|
|
AutoDelete -> False,
|
|
GridBoxDividers -> {
|
|
"Columns" -> {{False}}, "Rows" -> {{False}}},
|
|
GridBoxItemSize -> {"Columns" -> {{All}}, "Rows" -> {{All}}},
|
|
GridBoxSpacings -> {
|
|
"Columns" -> {{0.5}}, "Rows" -> {{0.8}}}], "Grid"]}},
|
|
GridBoxAlignment -> {"Columns" -> {{Left}}, "Rows" -> {{Top}}},
|
|
AutoDelete -> False,
|
|
GridBoxItemSize -> {
|
|
"Columns" -> {{Automatic}}, "Rows" -> {{Automatic}}},
|
|
GridBoxSpacings -> {"Columns" -> {{1}}, "Rows" -> {{0}}}],
|
|
"Grid"], Alignment -> Left, AppearanceElements -> None,
|
|
ImageMargins -> {{5, 5}, {5, 5}}, ImageSizeAction ->
|
|
"ResizeToFit"], LineIndent -> 0, StripOnInput -> False], {
|
|
FontFamily -> "Times", FontFamily -> "Arial"}, Background ->
|
|
Automatic, StripOnInput -> False], TraditionalForm]& ),
|
|
Editable->True,
|
|
InterpretationFunction:>(RowBox[{"PointLegend", "[",
|
|
RowBox[{
|
|
RowBox[{"{",
|
|
RowBox[{
|
|
RowBox[{"Directive", "[",
|
|
RowBox[{
|
|
RowBox[{"PointSize", "[", "0.012833333333333334`", "]"}],
|
|
",",
|
|
InterpretationBox[
|
|
ButtonBox[
|
|
TooltipBox[
|
|
GraphicsBox[{{
|
|
GrayLevel[0],
|
|
RectangleBox[{0, 0}]}, {
|
|
GrayLevel[0],
|
|
RectangleBox[{1, -1}]}, {
|
|
RGBColor[0.9, 0.36, 0.054],
|
|
RectangleBox[{0, -1}, {2, 1}]}}, DefaultBaseStyle ->
|
|
"ColorSwatchGraphics", AspectRatio -> 1, Frame -> True,
|
|
FrameStyle ->
|
|
RGBColor[0.6000000000000001, 0.24, 0.036000000000000004`],
|
|
FrameTicks -> None, PlotRangePadding -> None, ImageSize ->
|
|
Dynamic[{
|
|
Automatic, 1.35 CurrentValue["FontCapHeight"]/
|
|
AbsoluteCurrentValue[Magnification]}]],
|
|
StyleBox[
|
|
RowBox[{"RGBColor", "[",
|
|
RowBox[{"0.9`", ",", "0.36`", ",", "0.054`"}], "]"}],
|
|
NumberMarks -> False]], Appearance -> None,
|
|
BaseStyle -> {}, BaselinePosition -> Baseline,
|
|
DefaultBaseStyle -> {}, ButtonFunction :>
|
|
With[{Typeset`box$ = EvaluationBox[]},
|
|
If[
|
|
Not[
|
|
AbsoluteCurrentValue["Deployed"]],
|
|
SelectionMove[Typeset`box$, All, Expression];
|
|
FrontEnd`Private`$ColorSelectorInitialAlpha = 1;
|
|
FrontEnd`Private`$ColorSelectorInitialColor =
|
|
RGBColor[0.9, 0.36, 0.054];
|
|
FrontEnd`Private`$ColorSelectorUseMakeBoxes = True;
|
|
MathLink`CallFrontEnd[
|
|
FrontEnd`AttachCell[Typeset`box$,
|
|
FrontEndResource["RGBColorValueSelector"], {
|
|
0, {Left, Bottom}}, {Left, Top},
|
|
"ClosingActions" -> {
|
|
"SelectionDeparture", "ParentChanged",
|
|
"EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator ->
|
|
Automatic, Method -> "Preemptive"],
|
|
RGBColor[0.9, 0.36, 0.054], Editable -> False, Selectable ->
|
|
False], ",",
|
|
RowBox[{"CapForm", "[", "\"Butt\"", "]"}], ",",
|
|
RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",",
|
|
RowBox[{"Thickness", "[", "Large", "]"}]}], "]"}], ",",
|
|
RowBox[{"Directive", "[",
|
|
RowBox[{
|
|
RowBox[{"PointSize", "[", "0.012833333333333334`", "]"}],
|
|
",",
|
|
InterpretationBox[
|
|
ButtonBox[
|
|
TooltipBox[
|
|
GraphicsBox[{{
|
|
GrayLevel[0],
|
|
RectangleBox[{0, 0}]}, {
|
|
GrayLevel[0],
|
|
RectangleBox[{1, -1}]}, {
|
|
RGBColor[0.365248, 0.427802, 0.758297],
|
|
RectangleBox[{0, -1}, {2, 1}]}}, DefaultBaseStyle ->
|
|
"ColorSwatchGraphics", AspectRatio -> 1, Frame -> True,
|
|
FrameStyle ->
|
|
RGBColor[
|
|
0.2434986666666667, 0.28520133333333336`,
|
|
0.5055313333333333], FrameTicks -> None, PlotRangePadding ->
|
|
None, ImageSize ->
|
|
Dynamic[{
|
|
Automatic, 1.35 CurrentValue["FontCapHeight"]/
|
|
AbsoluteCurrentValue[Magnification]}]],
|
|
StyleBox[
|
|
RowBox[{"RGBColor", "[",
|
|
RowBox[{"0.365248`", ",", "0.427802`", ",", "0.758297`"}],
|
|
"]"}], NumberMarks -> False]], Appearance -> None,
|
|
BaseStyle -> {}, BaselinePosition -> Baseline,
|
|
DefaultBaseStyle -> {}, ButtonFunction :>
|
|
With[{Typeset`box$ = EvaluationBox[]},
|
|
If[
|
|
Not[
|
|
AbsoluteCurrentValue["Deployed"]],
|
|
SelectionMove[Typeset`box$, All, Expression];
|
|
FrontEnd`Private`$ColorSelectorInitialAlpha = 1;
|
|
FrontEnd`Private`$ColorSelectorInitialColor =
|
|
RGBColor[0.365248, 0.427802, 0.758297];
|
|
FrontEnd`Private`$ColorSelectorUseMakeBoxes = True;
|
|
MathLink`CallFrontEnd[
|
|
FrontEnd`AttachCell[Typeset`box$,
|
|
FrontEndResource["RGBColorValueSelector"], {
|
|
0, {Left, Bottom}}, {Left, Top},
|
|
"ClosingActions" -> {
|
|
"SelectionDeparture", "ParentChanged",
|
|
"EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator ->
|
|
Automatic, Method -> "Preemptive"],
|
|
RGBColor[0.365248, 0.427802, 0.758297], Editable -> False,
|
|
Selectable -> False], ",",
|
|
RowBox[{"CapForm", "[", "\"Butt\"", "]"}], ",",
|
|
RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",",
|
|
RowBox[{"Thickness", "[", "Large", "]"}]}], "]"}], ",",
|
|
RowBox[{"Directive", "[",
|
|
RowBox[{
|
|
RowBox[{"PointSize", "[", "0.012833333333333334`", "]"}],
|
|
",",
|
|
InterpretationBox[
|
|
ButtonBox[
|
|
TooltipBox[
|
|
GraphicsBox[{{
|
|
GrayLevel[0],
|
|
RectangleBox[{0, 0}]}, {
|
|
GrayLevel[0],
|
|
RectangleBox[{1, -1}]}, {
|
|
RGBColor[0.945109, 0.593901, 0.],
|
|
RectangleBox[{0, -1}, {2, 1}]}}, DefaultBaseStyle ->
|
|
"ColorSwatchGraphics", AspectRatio -> 1, Frame -> True,
|
|
FrameStyle -> RGBColor[0.6300726666666667, 0.395934, 0.],
|
|
FrameTicks -> None, PlotRangePadding -> None, ImageSize ->
|
|
Dynamic[{
|
|
Automatic, 1.35 CurrentValue["FontCapHeight"]/
|
|
AbsoluteCurrentValue[Magnification]}]],
|
|
StyleBox[
|
|
RowBox[{"RGBColor", "[",
|
|
RowBox[{"0.945109`", ",", "0.593901`", ",", "0.`"}],
|
|
"]"}], NumberMarks -> False]], Appearance -> None,
|
|
BaseStyle -> {}, BaselinePosition -> Baseline,
|
|
DefaultBaseStyle -> {}, ButtonFunction :>
|
|
With[{Typeset`box$ = EvaluationBox[]},
|
|
If[
|
|
Not[
|
|
AbsoluteCurrentValue["Deployed"]],
|
|
SelectionMove[Typeset`box$, All, Expression];
|
|
FrontEnd`Private`$ColorSelectorInitialAlpha = 1;
|
|
FrontEnd`Private`$ColorSelectorInitialColor =
|
|
RGBColor[0.945109, 0.593901, 0.];
|
|
FrontEnd`Private`$ColorSelectorUseMakeBoxes = True;
|
|
MathLink`CallFrontEnd[
|
|
FrontEnd`AttachCell[Typeset`box$,
|
|
FrontEndResource["RGBColorValueSelector"], {
|
|
0, {Left, Bottom}}, {Left, Top},
|
|
"ClosingActions" -> {
|
|
"SelectionDeparture", "ParentChanged",
|
|
"EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator ->
|
|
Automatic, Method -> "Preemptive"],
|
|
RGBColor[0.945109, 0.593901, 0.], Editable -> False,
|
|
Selectable -> False], ",",
|
|
RowBox[{"CapForm", "[", "\"Butt\"", "]"}], ",",
|
|
RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",",
|
|
RowBox[{"Thickness", "[", "Large", "]"}]}], "]"}]}], "}"}],
|
|
",",
|
|
RowBox[{"{",
|
|
RowBox[{#, ",", #2, ",", #3}], "}"}], ",",
|
|
RowBox[{"LegendMarkers", "\[Rule]",
|
|
RowBox[{"{",
|
|
RowBox[{
|
|
RowBox[{"{",
|
|
RowBox[{"\"\[FilledCircle]\"", ",", "Large"}], "}"}], ",",
|
|
|
|
RowBox[{"{",
|
|
RowBox[{"\"\[FilledSquare]\"", ",", "Large"}], "}"}], ",",
|
|
|
|
RowBox[{"{",
|
|
RowBox[{"\"\[FilledDiamond]\"", ",", "Large"}], "}"}]}],
|
|
"}"}]}], ",",
|
|
RowBox[{"Joined", "\[Rule]",
|
|
RowBox[{"{",
|
|
RowBox[{"True", ",", "True", ",", "True"}], "}"}]}], ",",
|
|
RowBox[{"LabelStyle", "\[Rule]",
|
|
RowBox[{"{",
|
|
RowBox[{"FontFamily", "\[Rule]", "\"Times\""}], "}"}]}], ",",
|
|
RowBox[{"LegendLayout", "\[Rule]", "\"Column\""}]}], "]"}]& )],
|
|
Scaled[{0.99, 0.01}], ImageScaled[{1, 0}],
|
|
BaseStyle->{FontSize -> Larger},
|
|
FormatType->StandardForm]},
|
|
AspectRatio->NCache[GoldenRatio^(-1), 0.6180339887498948],
|
|
Axes->{False, False},
|
|
AxesLabel->{None, None},
|
|
AxesOrigin->{1.953125, 11.31928095477691},
|
|
BaseStyle->20,
|
|
DisplayFunction->Identity,
|
|
Frame->{{True, True}, {True, True}},
|
|
FrameLabel->{{
|
|
FormBox["\"IP (eV)\"", TraditionalForm], None}, {
|
|
FormBox["\"cc-pVXZ\"", TraditionalForm], None}},
|
|
FrameStyle->Automatic,
|
|
FrameTicks->{{Automatic, Automatic}, {{{2,
|
|
FormBox["2", TraditionalForm]}, {3,
|
|
FormBox["3", TraditionalForm]}, {4,
|
|
FormBox["4", TraditionalForm]}, {5,
|
|
FormBox["5", TraditionalForm]}}, {{2,
|
|
FormBox["2", TraditionalForm]}, {3,
|
|
FormBox["3", TraditionalForm]}, {4,
|
|
FormBox["4", TraditionalForm]}, {5,
|
|
FormBox["5", TraditionalForm]}}}},
|
|
GridLines->{{0}, {0}},
|
|
GridLinesStyle->Directive[
|
|
GrayLevel[0.5, 0.4]],
|
|
ImagePadding->All,
|
|
ImageSize->Large,
|
|
LabelStyle->{FontFamily -> "Times"},
|
|
Method->{"CoordinatesToolOptions" -> {"DisplayFunction" -> ({
|
|
(Identity[#]& )[
|
|
Part[#, 1]],
|
|
(Identity[#]& )[
|
|
Part[#, 2]]}& ), "CopiedValueFunction" -> ({
|
|
(Identity[#]& )[
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FontSize->Large], {0., 0.}], {{{2., 15.938979740122061`}}, {{3.,
|
|
15.888719496788404`}}, {{4., 15.872982455670943`}}, {{5.,
|
|
15.840451609633556`}}}]},
|
|
{RGBColor[0.945109, 0.593901, 0.], AbsolutePointSize[6], Thickness[
|
|
Large], CapForm["Butt"], GeometricTransformationBox[InsetBox[
|
|
StyleBox["\<\"\[FilledDiamond]\"\>",
|
|
StripOnInput->False,
|
|
FontSize->Large], {0., 0.}], {{{2., 15.939948757532248`}}, {{3.,
|
|
15.88088485079685}}, {{4., 15.869335808927493`}}, {{5.,
|
|
15.839000832145784`}}}]}, {}}}, {}, {}, {}, {}}, InsetBox[
|
|
TemplateBox[{
|
|
"\"\\!\\(\\*SubscriptBox[\\(G\\), \\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\
|
|
\\), \\(0\\)]\\)@PBE\"",
|
|
"\"\\!\\(\\*SubscriptBox[\\(G\\), \
|
|
\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@PBE+srLDA\"",
|
|
"\"\\!\\(\\*SubscriptBox[\\(G\\), \
|
|
\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@PBE+srPBE\""},
|
|
"PointLegend",
|
|
DisplayFunction->(FormBox[
|
|
StyleBox[
|
|
StyleBox[
|
|
PaneBox[
|
|
TagBox[
|
|
GridBox[{{
|
|
TagBox[
|
|
GridBox[{{
|
|
GraphicsBox[{{
|
|
Directive[
|
|
EdgeForm[
|
|
Directive[
|
|
Opacity[0.3],
|
|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.9, 0.36, 0.054],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], {
|
|
LineBox[{{0, 15}, {30, 15}}]}}, {
|
|
Directive[
|
|
EdgeForm[
|
|
Directive[
|
|
Opacity[0.3],
|
|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.9, 0.36, 0.054],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], {
|
|
InsetBox[
|
|
FormBox[
|
|
StyleBox["\"\[FilledCircle]\"",
|
|
Directive[
|
|
EdgeForm[
|
|
Directive[
|
|
Opacity[0.3],
|
|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.9, 0.36, 0.054],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], FontSize -> 15, Plain, StripOnInput ->
|
|
False], TraditionalForm],
|
|
NCache[
|
|
Scaled[{
|
|
Rational[1, 2],
|
|
Rational[1, 2]}],
|
|
Scaled[{0.5, 0.5}]]]}}}, AspectRatio -> Full,
|
|
ImageSize -> {30, 15}, PlotRangePadding -> None,
|
|
ImagePadding -> Automatic,
|
|
BaselinePosition -> (Scaled[0.23333333333333334`] ->
|
|
Baseline)], #}, {
|
|
GraphicsBox[{{
|
|
Directive[
|
|
EdgeForm[
|
|
Directive[
|
|
Opacity[0.3],
|
|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.365248, 0.427802, 0.758297],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], {
|
|
LineBox[{{0, 15}, {30, 15}}]}}, {
|
|
Directive[
|
|
EdgeForm[
|
|
Directive[
|
|
Opacity[0.3],
|
|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.365248, 0.427802, 0.758297],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], {
|
|
InsetBox[
|
|
FormBox[
|
|
StyleBox["\"\[FilledSquare]\"",
|
|
Directive[
|
|
EdgeForm[
|
|
Directive[
|
|
Opacity[0.3],
|
|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.365248, 0.427802, 0.758297],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], FontSize -> 15, Plain, StripOnInput ->
|
|
False], TraditionalForm],
|
|
NCache[
|
|
Scaled[{
|
|
Rational[1, 2],
|
|
Rational[1, 2]}],
|
|
Scaled[{0.5, 0.5}]]]}}}, AspectRatio -> Full,
|
|
ImageSize -> {30, 15}, PlotRangePadding -> None,
|
|
ImagePadding -> Automatic,
|
|
BaselinePosition -> (Scaled[0.23333333333333334`] ->
|
|
Baseline)], #2}, {
|
|
GraphicsBox[{{
|
|
Directive[
|
|
EdgeForm[
|
|
Directive[
|
|
Opacity[0.3],
|
|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.945109, 0.593901, 0.],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], {
|
|
LineBox[{{0, 15}, {30, 15}}]}}, {
|
|
Directive[
|
|
EdgeForm[
|
|
Directive[
|
|
Opacity[0.3],
|
|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.945109, 0.593901, 0.],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], {
|
|
InsetBox[
|
|
FormBox[
|
|
StyleBox["\"\[FilledDiamond]\"",
|
|
Directive[
|
|
EdgeForm[
|
|
Directive[
|
|
Opacity[0.3],
|
|
GrayLevel[0]]],
|
|
PointSize[0.154],
|
|
RGBColor[0.945109, 0.593901, 0.],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]], FontSize -> 15, Plain, StripOnInput ->
|
|
False], TraditionalForm],
|
|
NCache[
|
|
Scaled[{
|
|
Rational[1, 2],
|
|
Rational[1, 2]}],
|
|
Scaled[{0.5, 0.5}]]]}}}, AspectRatio -> Full,
|
|
ImageSize -> {30, 15}, PlotRangePadding -> None,
|
|
ImagePadding -> Automatic,
|
|
BaselinePosition -> (Scaled[0.23333333333333334`] ->
|
|
Baseline)], #3}},
|
|
GridBoxAlignment -> {
|
|
"Columns" -> {Center, Left}, "Rows" -> {{Baseline}}},
|
|
AutoDelete -> False,
|
|
GridBoxDividers -> {
|
|
"Columns" -> {{False}}, "Rows" -> {{False}}},
|
|
GridBoxItemSize -> {"Columns" -> {{All}}, "Rows" -> {{All}}},
|
|
GridBoxSpacings -> {
|
|
"Columns" -> {{0.5}}, "Rows" -> {{0.8}}}], "Grid"]}},
|
|
GridBoxAlignment -> {"Columns" -> {{Left}}, "Rows" -> {{Top}}},
|
|
AutoDelete -> False,
|
|
GridBoxItemSize -> {
|
|
"Columns" -> {{Automatic}}, "Rows" -> {{Automatic}}},
|
|
GridBoxSpacings -> {"Columns" -> {{1}}, "Rows" -> {{0}}}],
|
|
"Grid"], Alignment -> Left, AppearanceElements -> None,
|
|
ImageMargins -> {{5, 5}, {5, 5}}, ImageSizeAction ->
|
|
"ResizeToFit"], LineIndent -> 0, StripOnInput -> False], {
|
|
FontFamily -> "Times", FontFamily -> "Arial"}, Background ->
|
|
Automatic, StripOnInput -> False], TraditionalForm]& ),
|
|
Editable->True,
|
|
InterpretationFunction:>(RowBox[{"PointLegend", "[",
|
|
RowBox[{
|
|
RowBox[{"{",
|
|
RowBox[{
|
|
RowBox[{"Directive", "[",
|
|
RowBox[{
|
|
RowBox[{"PointSize", "[", "0.012833333333333334`", "]"}],
|
|
",",
|
|
InterpretationBox[
|
|
ButtonBox[
|
|
TooltipBox[
|
|
GraphicsBox[{{
|
|
GrayLevel[0],
|
|
RectangleBox[{0, 0}]}, {
|
|
GrayLevel[0],
|
|
RectangleBox[{1, -1}]}, {
|
|
RGBColor[0.9, 0.36, 0.054],
|
|
RectangleBox[{0, -1}, {2, 1}]}}, DefaultBaseStyle ->
|
|
"ColorSwatchGraphics", AspectRatio -> 1, Frame -> True,
|
|
FrameStyle ->
|
|
RGBColor[0.6000000000000001, 0.24, 0.036000000000000004`],
|
|
FrameTicks -> None, PlotRangePadding -> None, ImageSize ->
|
|
Dynamic[{
|
|
Automatic, 1.35 CurrentValue["FontCapHeight"]/
|
|
AbsoluteCurrentValue[Magnification]}]],
|
|
StyleBox[
|
|
RowBox[{"RGBColor", "[",
|
|
RowBox[{"0.9`", ",", "0.36`", ",", "0.054`"}], "]"}],
|
|
NumberMarks -> False]], Appearance -> None,
|
|
BaseStyle -> {}, BaselinePosition -> Baseline,
|
|
DefaultBaseStyle -> {}, ButtonFunction :>
|
|
With[{Typeset`box$ = EvaluationBox[]},
|
|
If[
|
|
Not[
|
|
AbsoluteCurrentValue["Deployed"]],
|
|
SelectionMove[Typeset`box$, All, Expression];
|
|
FrontEnd`Private`$ColorSelectorInitialAlpha = 1;
|
|
FrontEnd`Private`$ColorSelectorInitialColor =
|
|
RGBColor[0.9, 0.36, 0.054];
|
|
FrontEnd`Private`$ColorSelectorUseMakeBoxes = True;
|
|
MathLink`CallFrontEnd[
|
|
FrontEnd`AttachCell[Typeset`box$,
|
|
FrontEndResource["RGBColorValueSelector"], {
|
|
0, {Left, Bottom}}, {Left, Top},
|
|
"ClosingActions" -> {
|
|
"SelectionDeparture", "ParentChanged",
|
|
"EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator ->
|
|
Automatic, Method -> "Preemptive"],
|
|
RGBColor[0.9, 0.36, 0.054], Editable -> False, Selectable ->
|
|
False], ",",
|
|
RowBox[{"CapForm", "[", "\"Butt\"", "]"}], ",",
|
|
RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",",
|
|
RowBox[{"Thickness", "[", "Large", "]"}]}], "]"}], ",",
|
|
RowBox[{"Directive", "[",
|
|
RowBox[{
|
|
RowBox[{"PointSize", "[", "0.012833333333333334`", "]"}],
|
|
",",
|
|
InterpretationBox[
|
|
ButtonBox[
|
|
TooltipBox[
|
|
GraphicsBox[{{
|
|
GrayLevel[0],
|
|
RectangleBox[{0, 0}]}, {
|
|
GrayLevel[0],
|
|
RectangleBox[{1, -1}]}, {
|
|
RGBColor[0.365248, 0.427802, 0.758297],
|
|
RectangleBox[{0, -1}, {2, 1}]}}, DefaultBaseStyle ->
|
|
"ColorSwatchGraphics", AspectRatio -> 1, Frame -> True,
|
|
FrameStyle ->
|
|
RGBColor[
|
|
0.2434986666666667, 0.28520133333333336`,
|
|
0.5055313333333333], FrameTicks -> None, PlotRangePadding ->
|
|
None, ImageSize ->
|
|
Dynamic[{
|
|
Automatic, 1.35 CurrentValue["FontCapHeight"]/
|
|
AbsoluteCurrentValue[Magnification]}]],
|
|
StyleBox[
|
|
RowBox[{"RGBColor", "[",
|
|
RowBox[{"0.365248`", ",", "0.427802`", ",", "0.758297`"}],
|
|
"]"}], NumberMarks -> False]], Appearance -> None,
|
|
BaseStyle -> {}, BaselinePosition -> Baseline,
|
|
DefaultBaseStyle -> {}, ButtonFunction :>
|
|
With[{Typeset`box$ = EvaluationBox[]},
|
|
If[
|
|
Not[
|
|
AbsoluteCurrentValue["Deployed"]],
|
|
SelectionMove[Typeset`box$, All, Expression];
|
|
FrontEnd`Private`$ColorSelectorInitialAlpha = 1;
|
|
FrontEnd`Private`$ColorSelectorInitialColor =
|
|
RGBColor[0.365248, 0.427802, 0.758297];
|
|
FrontEnd`Private`$ColorSelectorUseMakeBoxes = True;
|
|
MathLink`CallFrontEnd[
|
|
FrontEnd`AttachCell[Typeset`box$,
|
|
FrontEndResource["RGBColorValueSelector"], {
|
|
0, {Left, Bottom}}, {Left, Top},
|
|
"ClosingActions" -> {
|
|
"SelectionDeparture", "ParentChanged",
|
|
"EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator ->
|
|
Automatic, Method -> "Preemptive"],
|
|
RGBColor[0.365248, 0.427802, 0.758297], Editable -> False,
|
|
Selectable -> False], ",",
|
|
RowBox[{"CapForm", "[", "\"Butt\"", "]"}], ",",
|
|
RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",",
|
|
RowBox[{"Thickness", "[", "Large", "]"}]}], "]"}], ",",
|
|
RowBox[{"Directive", "[",
|
|
RowBox[{
|
|
RowBox[{"PointSize", "[", "0.012833333333333334`", "]"}],
|
|
",",
|
|
InterpretationBox[
|
|
ButtonBox[
|
|
TooltipBox[
|
|
GraphicsBox[{{
|
|
GrayLevel[0],
|
|
RectangleBox[{0, 0}]}, {
|
|
GrayLevel[0],
|
|
RectangleBox[{1, -1}]}, {
|
|
RGBColor[0.945109, 0.593901, 0.],
|
|
RectangleBox[{0, -1}, {2, 1}]}}, DefaultBaseStyle ->
|
|
"ColorSwatchGraphics", AspectRatio -> 1, Frame -> True,
|
|
FrameStyle -> RGBColor[0.6300726666666667, 0.395934, 0.],
|
|
FrameTicks -> None, PlotRangePadding -> None, ImageSize ->
|
|
Dynamic[{
|
|
Automatic, 1.35 CurrentValue["FontCapHeight"]/
|
|
AbsoluteCurrentValue[Magnification]}]],
|
|
StyleBox[
|
|
RowBox[{"RGBColor", "[",
|
|
RowBox[{"0.945109`", ",", "0.593901`", ",", "0.`"}],
|
|
"]"}], NumberMarks -> False]], Appearance -> None,
|
|
BaseStyle -> {}, BaselinePosition -> Baseline,
|
|
DefaultBaseStyle -> {}, ButtonFunction :>
|
|
With[{Typeset`box$ = EvaluationBox[]},
|
|
If[
|
|
Not[
|
|
AbsoluteCurrentValue["Deployed"]],
|
|
SelectionMove[Typeset`box$, All, Expression];
|
|
FrontEnd`Private`$ColorSelectorInitialAlpha = 1;
|
|
FrontEnd`Private`$ColorSelectorInitialColor =
|
|
RGBColor[0.945109, 0.593901, 0.];
|
|
FrontEnd`Private`$ColorSelectorUseMakeBoxes = True;
|
|
MathLink`CallFrontEnd[
|
|
FrontEnd`AttachCell[Typeset`box$,
|
|
FrontEndResource["RGBColorValueSelector"], {
|
|
0, {Left, Bottom}}, {Left, Top},
|
|
"ClosingActions" -> {
|
|
"SelectionDeparture", "ParentChanged",
|
|
"EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator ->
|
|
Automatic, Method -> "Preemptive"],
|
|
RGBColor[0.945109, 0.593901, 0.], Editable -> False,
|
|
Selectable -> False], ",",
|
|
RowBox[{"CapForm", "[", "\"Butt\"", "]"}], ",",
|
|
RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",",
|
|
RowBox[{"Thickness", "[", "Large", "]"}]}], "]"}]}], "}"}],
|
|
",",
|
|
RowBox[{"{",
|
|
RowBox[{#, ",", #2, ",", #3}], "}"}], ",",
|
|
RowBox[{"LegendMarkers", "\[Rule]",
|
|
RowBox[{"{",
|
|
RowBox[{
|
|
RowBox[{"{",
|
|
RowBox[{"\"\[FilledCircle]\"", ",", "Large"}], "}"}], ",",
|
|
|
|
RowBox[{"{",
|
|
RowBox[{"\"\[FilledSquare]\"", ",", "Large"}], "}"}], ",",
|
|
|
|
RowBox[{"{",
|
|
RowBox[{"\"\[FilledDiamond]\"", ",", "Large"}], "}"}]}],
|
|
"}"}]}], ",",
|
|
RowBox[{"Joined", "\[Rule]",
|
|
RowBox[{"{",
|
|
RowBox[{"True", ",", "True", ",", "True"}], "}"}]}], ",",
|
|
RowBox[{"LabelStyle", "\[Rule]",
|
|
RowBox[{"{",
|
|
RowBox[{"FontFamily", "\[Rule]", "\"Times\""}], "}"}]}], ",",
|
|
RowBox[{"LegendLayout", "\[Rule]", "\"Column\""}]}], "]"}]& )],
|
|
Scaled[{0.99, 0.01}], ImageScaled[{1, 0}],
|
|
BaseStyle->{FontSize -> Larger},
|
|
FormatType->StandardForm]},
|
|
AspectRatio->NCache[GoldenRatio^(-1), 0.6180339887498948],
|
|
Axes->{False, False},
|
|
AxesLabel->{None, None},
|
|
AxesOrigin->{1.953125, 15.755155312123387`},
|
|
BaseStyle->20,
|
|
DisplayFunction->Identity,
|
|
Frame->{{True, True}, {True, True}},
|
|
FrameLabel->{{
|
|
FormBox["\"IP (eV)\"", TraditionalForm], None}, {
|
|
FormBox["\"cc-pVXZ\"", TraditionalForm], None}},
|
|
FrameStyle->Automatic,
|
|
FrameTicks->{{Automatic, Automatic}, {{{2,
|
|
FormBox["2", TraditionalForm]}, {3,
|
|
FormBox["3", TraditionalForm]}, {4,
|
|
FormBox["4", TraditionalForm]}, {5,
|
|
FormBox["5", TraditionalForm]}}, {{2,
|
|
FormBox["2", TraditionalForm]}, {3,
|
|
FormBox["3", TraditionalForm]}, {4,
|
|
FormBox["4", TraditionalForm]}, {5,
|
|
FormBox["5", TraditionalForm]}}}},
|
|
GridLines->{{0}, {0}},
|
|
GridLinesStyle->Directive[
|
|
GrayLevel[0.5, 0.4]],
|
|
ImagePadding->All,
|
|
ImageSize->Large,
|
|
LabelStyle->{FontFamily -> "Times"},
|
|
Method->{"CoordinatesToolOptions" -> {"DisplayFunction" -> ({
|
|
(Identity[#]& )[
|
|
Part[#, 1]],
|
|
(Identity[#]& )[
|
|
Part[#, 2]]}& ), "CopiedValueFunction" -> ({
|
|
(Identity[#]& )[
|
|
Part[#, 1]],
|
|
(Identity[#]& )[
|
|
Part[#, 2]]}& )}},
|
|
PlotLabel->FormBox[
|
|
"\"\\!\\(\\*SubscriptBox[\\(G\\), \
|
|
\\(0\\)]\\)\\!\\(\\*SubscriptBox[\\(W\\), \\(0\\)]\\)@PBE for H2\"",
|
|
TraditionalForm],
|
|
PlotRange->{{2., 5.}, {15.763955, 15.939948757532248`}},
|
|
PlotRangeClipping->True,
|
|
PlotRangePadding->{{
|
|
Scaled[0.02],
|
|
Scaled[0.02]}, {
|
|
Scaled[0.05],
|
|
Scaled[0.05]}},
|
|
Ticks->{Automatic, Automatic}],
|
|
InterpretTemplate[Legended[
|
|
Graphics[{{}, {{{}, {}, {
|
|
Hue[0.67, 0.6, 0.6],
|
|
Directive[
|
|
PointSize[0.012833333333333334`],
|
|
RGBColor[0.9, 0.36, 0.054],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]],
|
|
Line[{{2., 15.763955}, {3., 15.823657}, {4., 15.845234}, {5.,
|
|
15.827049}}]}, {
|
|
Hue[0.9060679774997897, 0.6, 0.6],
|
|
Directive[
|
|
PointSize[0.012833333333333334`],
|
|
RGBColor[0.365248, 0.427802, 0.758297],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]],
|
|
Line[{{2., 15.938979740122061`}, {3., 15.888719496788404`}, {4.,
|
|
15.872982455670943`}, {5., 15.840451609633556`}}]}, {
|
|
Hue[0.1421359549995791, 0.6, 0.6],
|
|
Directive[
|
|
PointSize[0.012833333333333334`],
|
|
RGBColor[0.945109, 0.593901, 0.],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large]],
|
|
Line[{{2., 15.939948757532248`}, {3., 15.88088485079685}, {4.,
|
|
15.869335808927493`}, {5., 15.839000832145784`}}]}}, {{
|
|
Directive[
|
|
PointSize[0.012833333333333334`],
|
|
RGBColor[0.9, 0.36, 0.054],
|
|
CapForm["Butt"],
|
|
AbsoluteThickness[1.6],
|
|
Thickness[Large],
|
|
AbsolutePointSize[6]],
|
|
GeometricTransformation[
|
|
Inset[
|
|
Style["\[FilledCircle]", FontSize -> Large], {0., 0.}], {{{2.,
|
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|
|
"9.7375491340387920758`3.988449662063223",
|
|
"9.7162454950286338828`3.987498479351428"},
|
|
{"\<\"Phosphorus mononitride\"\>", "\<\"17739-47-8\"\>",
|
|
"11.4076609226852827561`4.057196603882682",
|
|
"11.7024240603089317858`4.068275831572964",
|
|
"11.6957519400235092633`4.068028148582542",
|
|
"11.7053574694909965359`4.0683846811387365"},
|
|
{"\<\"Diborane\"\>", "\<\"19287-45-7\"\>",
|
|
"12.1206985579682378074`4.083527650451415",
|
|
"12.2600014009707720675`4.0884905198099535",
|
|
"12.2501197385213700386`4.088140333722997",
|
|
"12.2395148926714085746`4.087764205096228"},
|
|
{"\<\"Arsenic dimer\"\>", "\<\"23878-46-8\"\>",
|
|
"9.6878166988118277203`3.9862259130161215",
|
|
"9.9078483607346452544`3.995979351103127",
|
|
"9.8851169892805117456`3.994981813507892",
|
|
"9.8806464524403949667`3.994785359723586"},
|
|
{"\<\"Disodium\"\>", "\<\"25681-79-2\"\>",
|
|
"4.8088377708752521045`3.6820401261272293",
|
|
"4.8629073881052082839`3.686895998702897",
|
|
"4.8459753779892595915`3.6853812031917963",
|
|
"4.8451392346830539637`3.685306261879186"},
|
|
{"\<\"Dipotassium\"\>", "\<\"25681-80-5\"\>",
|
|
"3.9760920783292692526`3.5994564332321337",
|
|
"4.0151453670190857537`3.603701273388395",
|
|
"4.0057103196061536465`3.602679539279719",
|
|
"4.0081539401666912426`3.602944393019138"},
|
|
{"\<\"Hydrazine\"\>", "\<\"302-01-2\"\>",
|
|
"9.2896150718929657586`3.967997718771223",
|
|
"9.5214860377982351025`3.978704734902365",
|
|
"9.5236604670014308738`3.9788039037492",
|
|
"9.5155415390904334316`3.978433509464469"},
|
|
{"\<\"Carbonyl sulfide\"\>", "\<\"463-58-1\"\>",
|
|
"10.8323365745680444405`4.034722145636374",
|
|
"11.1736918419076083353`4.048196689826677",
|
|
"11.1596953552984210489`4.047652339107053",
|
|
"11.1568456320129225645`4.047541424148926"},
|
|
{"\<\"Formaldehyde\"\>", "\<\"50-00-0\"\>",
|
|
"10.5531417674989071998`4.023381772350587",
|
|
"10.8147150306524775232`4.034015080201769",
|
|
"10.8358938673617917203`4.034864742665593",
|
|
"10.8189166754604997323`4.034183775980894"},
|
|
{"\<\"Copper cyanide\"\>", "\<\"544-92-3\"\>",
|
|
"9.8639606264531600743`3.9940513300365548",
|
|
"10.2158289393108088206`4.009273612198256",
|
|
"10.2495626278882223659`4.010705333455443",
|
|
"10.2348596302946859282`4.010081890749723"},
|
|
{"\<\"Vinyl bromide\"\>", "\<\"593-60-2\"\>",
|
|
"10.3946014296956725786`4.0168078414113655",
|
|
"10.6837250238935084212`4.028722701687177",
|
|
"10.7028673577519484184`4.029500143182967",
|
|
"10.6988920245991767644`4.029338804552719"},
|
|
{"\<\"Iodoethene\"\>", "\<\"593-66-8\"\>",
|
|
"8.1561968974010881084`3.911487701463953",
|
|
"8.2353960935635832641`3.915684492043977",
|
|
"8.2403779214624623961`3.9159471298332837",
|
|
"8.2341565169693815562`3.9156191179213757"},
|
|
{"\<\"Carbon monoxide\"\>", "\<\"630-08-0\"\>",
|
|
"13.6868126007505193087`4.136302320955153",
|
|
"13.9672376998899334666`4.145110524201878",
|
|
"13.9539873903024940205`4.144698326187591",
|
|
"13.9791259571558370567`4.145480018058383"},
|
|
{"\<\"Ethanol\"\>", "\<\"64-17-5\"\>",
|
|
"10.0856947823490816774`4.00370582121482",
|
|
"10.3426029526947687032`4.0146298526581665",
|
|
"10.3670827509405381051`4.0156565651249725",
|
|
"10.3549763889734069977`4.015149112968704"},
|
|
{"\<\"Formic acid\"\>", "\<\"64-18-6\"\>",
|
|
"11.147061288366289844`4.047160388956973",
|
|
"11.4485361170729103009`4.058749958560485",
|
|
"11.4729479439975392552`4.0596750230726055",
|
|
"11.4562189580326876381`4.059041305536112"},
|
|
{"\<\"Methyl alcohol\"\>", "\<\"67-56-1\"\>",
|
|
"10.660155168958500127`4.027763526316443",
|
|
"10.9203134699715551648`4.038235105065141",
|
|
"10.9452479106126681074`4.039225602815029",
|
|
"10.9345469895220848144`4.03880079523592"},
|
|
{"\<\"Methane\"\>", "\<\"74-82-8\"\>",
|
|
"14.2411844537448093462`4.153546111515247",
|
|
"14.3996617128299018162`4.158352289457959",
|
|
"14.3935936064011045232`4.158169236507021",
|
|
"14.3831833518937095562`4.157855016725455"},
|
|
{"\<\"Ethane\"\>", "\<\"74-84-0\"\>",
|
|
"12.5872222607907708891`4.09992990088547",
|
|
"12.7367432758479228738`4.105058395178479",
|
|
"12.7350840779121856627`4.105001816551521",
|
|
"12.7202943984484839746`4.104497162738661"},
|
|
{"\<\"Ethylene\"\>", "\<\"74-85-1\"\>",
|
|
"12.9550010139105893359`4.112437451311481",
|
|
"13.1256139443466928185`4.118119626470837",
|
|
"13.1256886640915659825`4.118122098757517",
|
|
"13.1181000425558824674`4.1178709386383066"},
|
|
{"\<\"Acetylene\"\>", "\<\"74-86-2\"\>",
|
|
"11.2828567170459521662`4.052419072996142",
|
|
"11.5148820776343612238`4.061259494771382",
|
|
"11.4868224691738998189`4.060199909022957",
|
|
"11.4710728046650771716`4.059604036153998"},
|
|
{"\<\"Hydrogen cyanide\"\>", "\<\"74-90-8\"\>",
|
|
"13.4535125173415348598`4.1288356871446",
|
|
"13.7235798962754067531`4.137467415044153",
|
|
"13.7190345988733373161`4.13732355137557",
|
|
"13.7359022078019901159`4.137857190221937"},
|
|
{"\<\"Propane\"\>", "\<\"74-98-6\"\>",
|
|
"11.2086218790725880012`4.049552218562267",
|
|
"11.3519335442806674763`4.055069840039563",
|
|
"11.3502665557251116724`4.0550060608525955",
|
|
"11.3372211505955409194`4.054506618326415"},
|
|
{"\<\"Krypton\"\>", "\<\"7439-90-9\"\>",
|
|
"13.7692886791052497841`4.138911505201094",
|
|
"14.1432552034448413281`4.150549377932659",
|
|
"14.1830859595291904895`4.151770735034788",
|
|
"14.1663342466147330612`4.151257484515022"},
|
|
{"\<\"Neon\"\>", "\<\"7440-01-9\"\>",
|
|
"21.0863506505104538746`4.324001424240001",
|
|
"21.490923714619206919`4.332255082571039",
|
|
"21.5766919298466319788`4.333984860794478",
|
|
"21.536053183356052898`4.333166115036897"},
|
|
{"\<\"Argon\"\>", "\<\"7440-37-1\"\>",
|
|
"15.2022525120287532729`4.1819079419623515",
|
|
"15.6319493835350709077`4.19401314012553",
|
|
"15.6555824233129445844`4.194669228997064",
|
|
"15.6357705206478208027`4.194119287857184"},
|
|
{"\<\"Helium\"\>", "\<\"7440-59-7\"\>",
|
|
"24.3081466458432799982`4.385751847688789",
|
|
"24.6321616778538263759`4.391502526478502",
|
|
"24.6428541416456319268`4.391691006503049",
|
|
"24.6121817693702737984`4.391150113840946"},
|
|
{"\<\"Sulfur dioxide\"\>", "\<\"7446-09-5\"\>",
|
|
"11.8135750727417523365`4.072381345488886",
|
|
"12.159486486662991922`4.084915234417166",
|
|
"12.172244109616292107`4.085370653380204",
|
|
"12.1585523959728050158`4.08488187067147"},
|
|
{"\<\"Chloroethene\"\>", "\<\"75-01-4\"\>",
|
|
"9.6567426565453917675`3.984830658004482",
|
|
"9.9311316743362176851`3.996998740128398",
|
|
"9.9129912691533110802`3.996204723674521",
|
|
"9.8932076363971201971`3.995337124047107"},
|
|
{"\<\"Fluoroethene\"\>", "\<\"75-02-5\"\>",
|
|
"10.2401177653288044667`4.010304951223637",
|
|
"10.4738625807461538386`4.020106871568984",
|
|
"10.4592636068390962834`4.019501108743079",
|
|
"10.4399022158809184901`4.0186964309169895"},
|
|
{"\<\"Acetaldehyde\"\>", "\<\"75-07-0\"\>",
|
|
"9.7139075199545850126`3.987393964510232",
|
|
"9.9716870478611276951`3.998768640116559",
|
|
"9.992119606866566528`3.999657623954075",
|
|
"9.9775920193095952726`3.9990257417974893"},
|
|
{"\<\"Carbon disulfide\"\>", "\<\"75-15-0\"\>",
|
|
"9.5888546022457870066`3.981766733382041",
|
|
"9.9340279535805890987`3.9971253777317557",
|
|
"9.9099876464304301749`3.9960731131037983",
|
|
"9.9244572546872085184`3.996706765536961"},
|
|
{"\<\"Cyclopropane\"\>", "\<\"75-19-4\"\>",
|
|
"10.6505389372524845726`4.027371584446388",
|
|
"10.8465537754512784119`4.035291773756374",
|
|
"10.8383682939323531258`4.034963904501151",
|
|
"10.8390754471054098218`4.034992239273894"},
|
|
{"\<\"Lithium hydride\"\>", "\<\"7580-67-8\"\>",
|
|
"7.6921061646039134985`3.8860452696360572",
|
|
"7.8549033754400268137`3.8951408470753797",
|
|
"7.8224075355338040794`3.893340438287419",
|
|
"7.8203428797829523944`3.8932257949438864"},
|
|
{"\<\"Hydrogen chloride\"\>", "\<\"7647-01-0\"\>",
|
|
"12.1495605866632523373`4.084560571083439",
|
|
"12.5263531767093372338`4.09782465233844",
|
|
"12.516933941832819599`4.097497960246931",
|
|
"12.5024571933083503694`4.0969953762577545"},
|
|
{"\<\"Sodium chloride\"\>", "\<\"7647-14-5\"\>",
|
|
"8.4624692104724346109`3.927497101575476",
|
|
"8.8474343375811130841`3.9468173481468503",
|
|
"8.8376879075568144373`3.946338660903678",
|
|
"8.8269468442295764277`3.945810511278934"},
|
|
{"\<\"Hydrogen fluoride\"\>", "\<\"7664-39-3\"\>",
|
|
"15.6031464334812302042`4.193212184310328",
|
|
"15.940403619826826187`4.202499313775548",
|
|
"16.0001262147438723105`4.204123408540338",
|
|
"15.966815260490559325`4.203218300438793"},
|
|
{"\<\"Ammonia\"\>", "\<\"7664-41-7\"\>",
|
|
"10.3177635505399027949`4.01358557103948",
|
|
"10.5615461537339427878`4.023727501235809",
|
|
"10.5598731432986614465`4.023658701010644",
|
|
"10.5464754922193382214`4.023107347783595"},
|
|
{"\<\"Potassium hydride\"\>", "\<\"7693-26-7\"\>",
|
|
"5.8344430733850867199`3.7659994067911287",
|
|
"5.9983549251787664502`3.778032159570593",
|
|
"5.9609240174194031425`3.7753135860090135",
|
|
"5.9630692052671809833`3.7754698496427794"},
|
|
{"\<\"Hydrogen peroxide\"\>", "\<\"7722-84-1\"\>",
|
|
"12.5819489662940284802`4.0997479193085455",
|
|
"12.8806934154119563374`4.109939243332879",
|
|
"12.9026020152349722991`4.110677301532221",
|
|
"12.8846771269504820623`4.110073540175194"},
|
|
{"\<\"Bromine\"\>", "\<\"7726-95-6\"\>",
|
|
"10.3386784939590246069`4.014465030106116",
|
|
"10.6819688636406002757`4.0286513077307795",
|
|
"10.7068077678265343167`4.029660005335113",
|
|
"10.693002506511462002`4.029099668625093"},
|
|
{"\<\"Nitrogen\"\>", "\<\"7727-37-9\"\>",
|
|
"15.2158990221196788184`4.182297617477031",
|
|
"15.4973688126277586719`4.190257968676264",
|
|
"15.5057667878601108669`4.190493247742148",
|
|
"15.5372056558991591402`4.191372914249564"},
|
|
{"\<\"Water\"\>", "\<\"7732-18-5\"\>",
|
|
"12.0701759938862309696`4.081713602542784",
|
|
"12.3636277005297543496`4.092145918905023",
|
|
"12.3911153583097384256`4.09311040017411",
|
|
"12.3683150059920450303`4.092310537669169"},
|
|
{"\<\"Potassium bromide\"\>", "\<\"7758-02-3\"\>",
|
|
"7.736326299570863263`3.8885347789542806",
|
|
"8.0518740108529218702`3.905896970784497",
|
|
"8.0525513349046242695`3.905933502121936",
|
|
"8.0514973345208016298`3.9058766534920464"},
|
|
{"\<\"Fluorine\"\>", "\<\"7782-41-4\"\>",
|
|
"15.4789278168691648574`4.189740874993912",
|
|
"15.8524730980686126003`4.200097024854094",
|
|
"15.9117495351004745174`4.201717933993963",
|
|
"15.8946534103943015737`4.201251062380121"},
|
|
{"\<\"Chlorine\"\>", "\<\"7782-50-5\"\>",
|
|
"11.1085639799950168793`4.0456579206984955",
|
|
"11.5268592208939040233`4.06171098909446",
|
|
"11.5268385864998847978`4.061710211657059",
|
|
"11.5065192540716747516`4.060943968515283"},
|
|
{"\<\"Germanium tetrahydride\"\>", "\<\"7782-65-2\"\>",
|
|
"12.3608074743901887871`4.092046842129616",
|
|
"12.4942456051898709291`4.096710038822289",
|
|
"12.4758523735771760244`4.096070227120683",
|
|
"12.4740560248136205246`4.096007690269286"},
|
|
{"\<\"Hydrogen azide\"\>", "\<\"7782-79-8\"\>",
|
|
"10.3163325037488426972`4.013525331354246",
|
|
"10.6083257943895148401`4.025646848969155",
|
|
"10.6071742058120097596`4.0255997015000755",
|
|
"10.6083825165236742549`4.025649171111638"},
|
|
{"\<\"Hydrogen sulfide\"\>", "\<\"7783-06-4\"\>",
|
|
"9.8911992238600134897`3.9952489493051084",
|
|
"10.1992936902518387399`4.008570097541612",
|
|
"10.1699407001235986314`4.00731842060375",
|
|
"10.1622115725962007815`4.006988232480845"},
|
|
{"\<\"Magnesium fluoride\"\>", "\<\"7783-40-6\"\>",
|
|
"13.4751526441882916174`4.129533693499088",
|
|
"13.8270354307821641271`4.1407290756939314",
|
|
"13.8502391891764649046`4.141457273591261",
|
|
"13.8331667002801914634`4.1409216105525735"},
|
|
{"\<\"Arsine\"\>", "\<\"7784-42-1\"\>",
|
|
"10.1682922234777155523`4.007248018783187",
|
|
"10.3466194730049458883`4.014798476939271",
|
|
"10.3386448198626279549`4.014463615563816",
|
|
"10.3345837708438921254`4.014292989945807"},
|
|
{"\<\"Magnesium chloride\"\>", "\<\"7786-30-3\"\>",
|
|
"11.3374256142263423186`4.054514450636001",
|
|
"11.732363608186943793`4.06938551412629",
|
|
"11.7314520485243836134`4.069351769799503",
|
|
"11.7184499884116029023`4.06887017089729"},
|
|
{"\<\"Lithium fluoride\"\>", "\<\"7789-24-4\"\>",
|
|
"10.7650749263769522912`4.032017056918337",
|
|
"11.1086057930093105028`4.045659555394685",
|
|
"11.1410329976365751747`4.04692546053021",
|
|
"11.1056798860063707934`4.045545151061217"},
|
|
{"\<\"Phosphine\"\>", "\<\"7803-51-2\"\>",
|
|
"10.246325770935140298`4.010568159686951",
|
|
"10.4509269987242277011`4.019154814138482",
|
|
"10.4119914237691943981`4.017533801714259",
|
|
"10.4058725844323021192`4.017278503837863"},
|
|
{"\<\"Silane\"\>", "\<\"7803-62-5\"\>",
|
|
"12.6639896624623258248`4.102570547342503",
|
|
"12.8106063028862955377`4.107569684605474",
|
|
"12.7879750013042521317`4.106801778615742",
|
|
"12.7889662522319120797`4.106835441343744"}
|
|
},
|
|
GridBoxAlignment->{
|
|
"Columns" -> {{Left}}, "ColumnsIndexed" -> {}, "Rows" -> {{Baseline}},
|
|
"RowsIndexed" -> {}},
|
|
GridBoxDividers->{
|
|
"Columns" -> {{False}}, "ColumnsIndexed" -> {},
|
|
"Rows" -> {False, True, {False}, False}, "RowsIndexed" -> {}},
|
|
GridBoxSpacings->{"Columns" -> {
|
|
Offset[0.27999999999999997`], {
|
|
Offset[2.0999999999999996`]},
|
|
Offset[0.27999999999999997`]}, "ColumnsIndexed" -> {}, "Rows" -> {
|
|
Offset[0.2], {
|
|
Offset[0.4]},
|
|
Offset[0.2]}, "RowsIndexed" -> {}}],
|
|
{None, OutputFormsDump`HeadedColumns}],
|
|
Function[BoxForm`e$,
|
|
TableForm[
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