Needs["MaTeX`"];
SetOptions[MaTeX,"Preamble"->{"\\usepackage{amssymb,amsmath,latexsym,amsfonts,amsthm,mathpazo,xcolor,bm,mhchem}"}];

Excited states

CBDD4h = {
{"\!\(\*SuperscriptBox[\(1\), \(\(\\ \\ \)\(3\)\)]\)(Subscript[A, 2  g])",(*B3LYP*)-0.020,(*PBE0*)-0.019,(*BHHLYP*)0.045,(*M06-2x*)0.078,
          (*CAM-B3LYP*)0.010,(*wB97X-V*)0.026,(*LC-wPBE08*)0.058,(*M11*)0.081,
          
          (*ADC(2)-s*)0.256,(*ADC(2)-x*)0.212, (*ADC(2.5)*)0.168 ,(*ADC(3)*)0.079,
          (*CASSCF(4,4)*)0.434,(*CASPT2(4,4)*)0.128,(*SC-NEVPT2(4,4)*)0.024,
          (*PC-NEVPT2(4,4)*)0.026,(*(*MRCI(4,4)*)0.271,*)
          
          (*CASSCF(12,12)*)0.370,(*CASPT2(12,12)*)0.183,(*SC-NEVPT2(12,12)*)0.165,
          (*PC-NEVPT2(12,12)*)0.131,
          
          (*EOM-SF-CCSD*)0.354,
          (*CCSD*)0.085,(*CC3*)Missing[],(*CCSDT*)0.149,(*CC4*)Missing[],(*CCSDTQ*)0.144,(*TBE*)0.144},

{"\!\(\*SuperscriptBox[\(1\), \(\(\\ \\ \)\(1\)\)]\)(Subscript[A, 1  g])",(*B3LYP*)0.472,(*PBE0*)0.597,(*BHHLYP*)1.249,(*M06-2x*)1.403,
          (*CAM-B3LYP*)0.580,(*wB97X-V*)0.572,(*LC-wPBE08*)0.561,(*M11*)1.188,
          
          (*ADC(2)-s*)1.612,(*ADC(2)-x*)1.091, (*ADC(2.5)*)1.594,(*ADC(3)*)1.575,
          
          (*CASSCF(4,4)*)2.234,(*CASPT2(4,4)*)1.506,(*SC-NEVPT2(4,4)*)1.428,
          (*PC-NEVPT2(4,4)*)1.403,(*(*MRCI(4,4)*)1.824,*)
          
          (*CASSCF(12,12)*)1.943,(*CASPT2(12,12)*)1.538,(*SC-NEVPT2(12,12)*)1.546,
          (*PC-NEVPT2(12,12)*)1.476,
          
          (*EOM-SF-CCSD*)1.768,
          (*CCSD*)1.600,(*CC3*)1.662,(*CCSDT*)1.631,(*CC4*)1.511,(*CCSDTQ*)1.500,(*TBE*)1.500},

{"\!\(\*SuperscriptBox[\(1\), \(\(\\ \\ \)\(1\)\)]\)(Subscript[B, 2  g])",(*B3LYP*)0.533,(*PBE0*)0.677,(*BHHLYP*)1.431,(*M06-2x*)1.602,
          (*CAM-B3LYP*)0.664,(*wB97X-V*)0.662,(*LC-wPBE08*)0.658,(*M11*)1.359,
          
          (*ADC(2)-s*)1.844,(*ADC(2)-x*)1.731, (*ADC(2.5)*)1.849,(*ADC(3)*)1.853,
          
          (*CASSCF(4,4)*)3.424,(*CASPT2(4,4)*)1.635,(*SC-NEVPT2(4,4)*)1.055,
          (*PC-NEVPT2(4,4)*)1.003,(*(*MRCI(4,4)*)2.415,*)
          
          (*CASSCF(12,12)*)2.634,(*CASPT2(12,12)*)1.926,(*SC-NEVPT2(12,12)*)1.892,
          (*PC-NEVPT2(12,12)*)1.756,
         
          (*EOM-SF-CCSD*)2.060,
          (*CCSD*)Missing[],(*CC3*)2.720,(*CCSDT*)2.537,(*CC4*)1.836,(*CCSDTQ*)1.849,(*TBE*)1.849}
};

ΔΕ=Table[CBDD4h[[;;,k]],{k,2,Length[CBDD4h[[1,;;]]]}];
ΔE1= ΔΕ[[;;,1]];
ΔE2= ΔΕ[[;;,2]];
ΔE3= ΔΕ[[;;,3]];

state=CBDD4h[[;;,1]];

method={"SF-TD-B3LYP","SF-TD-PBE0","SF-TD-BH\\& HLYP","SF-TD-M06-2X","SF-TD-CAM-B3LYP","SF-TD-$\\omega$ B97X-V","SF-TD-LC-$\\omega $PBE08","SF-TD-M11","SF-ADC(2)-s","SF-ADC(2)-x","SF-ADC(2.5)","SF-ADC(3)","CASSCF(4,4)","CASPT2(4,4)","SC-NEVPT2(4,4)","PC-NEVPT2(4,4)",(*"MRCI(4,4)",*)"CASSCF(12,12)","CASPT2(12,12)","SC-NEVPT2(12,12)","PC-NEVPT2(12,12)","SF-EOM-CCSD","CCSD","CC3","CCSDT","CC4","CCSDTQ","TBE"};

color={Purple,Purple,Purple,Purple,Purple,Purple,Purple,Purple,Orange,Orange,Orange,Orange,Darker[Green],Darker[Green],Darker[Green],Darker[Green],(*Darker[Green],*)Darker[Green],Darker[Green],Darker[Green],Darker[Green],Blue,Blue,Blue,Blue,Blue,Blue,Black};

Show[{
ListPlot[Table[Callout[Table[{2m-3/4,ΔΕ[[m,k]]},{m,Length[ΔΕ]}],state[[k]],After,LeaderSize -> {{20, 135 °, 3}, {(*30*)15, Automatic}}],{k,3}],Joined->True,PlotStyle->{{LightGreen,Thickness[0.01]},{LightOrange,Thickness[0.01]},{LightRed,Thickness[0.01]},{LightPurple,Thickness[0.01]}}],

Table[Plot[If[2m-4/3≤x≤2m-1/5,ΔE1[[m]]],{x,0,2Length[ΔE1]},PlotStyle->Directive[Thick,color[[m]]],PlotRange->{All,All}],{m,Length[ΔE1]}],

Table[Plot[If[2m-4/3≤x≤2m-1/5,ΔE2[[m]]],{x,0,2Length[ΔΕ]},PlotStyle->Directive[Thick,color[[m]]]],{m,Length[ΔΕ]}],

Table[Plot[If[2m-4/3≤x≤2m-1/5,ΔE3[[m]]],{x,0,2Length[ΔΕ]},PlotStyle->Directive[Thick,color[[m]]]],{m,Length[ΔΕ]}]}(*,

PlotLabel->MaTeX["\\text{\\ce{C4H4}/aug-cc-pVTZ $(\\text{D}_{4h})$}",FontSize->30]*),
Frame->True,Axes->False,PlotRange->{All,{0.2,3}},GridLines->{{16.25,24.25,40.25},Automatic},GridLinesStyle-> Directive[Gray,Thickness[0.002],Dashed],FrameTicks->{{Automatic,None},{Table[{2k-1,Rotate[MaTeX["\\text{"<>method[[k]]<>"}",FontSize->20],π/2]},{k,Length[method]}],None}},
BaseStyle->20,PlotRangePadding->0.5,FrameStyle->Directive[Thick,20,Black],AspectRatio->1/2,FrameLabel->{None,MaTeX["\\text{Excitation energy (eV)}",FontSize->20]},ImageSize->1000]

CBDD2h = {
{"\!\(\*SuperscriptBox[\(1\), \(\(\\ \\ \)\(3\)\)]\)(Subscript[B, 1  g])",(*B3LYP*)1.703,(*PBE0*)1.682,(*BHHLYP*)1.540,(*M06-2X*)1.462,
          (*CAM-B3LYP*)1.742,(*wB97X-V*)1.797,(*LC-wPBE08*)1.897,(*M11*)1.559,
          
          (*ADC(2)-s*)1.531,(*ADC(2)-x*)1.539, (*ADC(2.5)*)1.475,(*ADC(3)*)1.419,
          
          (*CASSCF(4,4)*)1.670,(*CASPT2(4,4)*)1.412,(*SC-NEVPT2(4,4)*)1.379,
          (*PC-NEVPT2(4,4)*)1.382,(*(*MRCI(4,4)*)1.568,*)
          
          (*CASSCF(12,12)*)1.686,(*CASPT2(12,12)*)1.480,(*SC-NEVPT2(12,12)*)1.501,
          (*PC-NEVPT2(12,12)*)1.462,
          (*EOM-SF-CCSD*)1.609,
          (*CCSD*)1.317,
          (*CC3*)1.402,(*CCSDT*)1.411,(*CC4*)1.433,(*CCSDTQ*)1.433,(*TBE*)1.433},

{"\!\(\*SuperscriptBox[\(1\), \(\(\\ \\ \)\(1\)\)]\)(Subscript[B, 1  g])",(*B3LYP*)2.199,(*PBE0*)2.296,(*BHHLYP*)2.732,(*M06-2X*)2.771,
          (*CAM-B3LYP*)2.318,(*wB97X-V*)2.351,(*LC-wPBE08*)2.415,(*M11*)2.651,
          
          (*ADC(2)-s*)3.099,(*ADC(2)-x*)3.031, (*ADC(2.5)*)3.131,(*ADC(3)*)3.162,
          
          (*CASSCF(4,4)*)4.546,(*CASPT2(4,4)*)2.923,(*SC-NEVPT2(4,4)*)2.422,
          (*PC-NEVPT2(4,4)*)2.368,(*(*MRCI(4,4)*)3.678,*)
          
          (*CASSCF(12,12)*)3.844,(*CASPT2(12,12)*)3.183,(*SC-NEVPT2(12,12)*)3.188,
          (*PC-NEVPT2(12,12)*)3.043,
          (*EOM-SF-CCSD*)3.293,
          (*CCSD*)3.192,
          (*CC3*)3.119,(*CCSDT*)3.139,(*CC4*)3.128,(*CCSDTQ*)3.125,(*TBE*)3.125},

{"\!\(\*SuperscriptBox[\(2\), \(\(\\ \\ \)\(1\)\)]\)(Subscript[A, g])",(*B3LYP*)3.988,(*PBE0*)4.081,(*BHHLYP*)4.492,(*M06-2X*)4.357,
         (*CAM-B3LYP*)4.138,(*wB97X-V*)4.213,(*LC-wPBE08*)4.348,(*M11*)4.300,
         
         (*ADC(2)-s*)4.131,(*ADC(2)-x*)3.703, (*ADC(2.5)*)4.178,(*ADC(3)*)4.224,
         
         (*CASSCF(4,4)*)4.441,(*CASPT2(4,4)*)4.072,(*SC-NEVPT2(4,4)*)4.108,
         (*PC-NEVPT2(4,4)*)4.083,(*(*MRCI(4,4)*)4.270,*)
         
         (*CASSCF(12,12)*)4.217,(*CASPT2(12,12)*)4.043,(*SC-NEVPT2(12,12)*)4.086
         ,(*PC-NEVPT2(12,12)*)4.056,
         (*EOM-SF-CCSD*)4.245,
         (*CCSD*)Missing[],
         (*CC3*)4.777,(*CCSDT*)4.429,(*CC4*)4.032,(*CCSDTQ*)4.038,(*TBE*)4.038}
};

ΔΕ=Table[CBDD2h[[;;,k]],{k,2,Length[CBDD2h[[1,;;]]]}];
ΔE1= ΔΕ[[;;,1]];
ΔE2= ΔΕ[[;;,2]];
ΔE3= ΔΕ[[;;,3]];

state=CBDD2h[[;;,1]];

method={"SF-TD-B3LYP","SF-TD-PBE0","SF-TD-BH\\&HLYP","SF-TD-M06-2X","SF-TD-CAM-B3LYP","SF-TD-$\\omega$B97X-V","SF-TD-LC-$\\omega $PBE08","SF-TD-M11","SF-ADC(2)-s","SF-ADC(2)-x","SF-ADC(2.5)","SF-ADC(3)","CASSCF(4,4)","CASPT2(4,4)","SC-NEVPT2(4,4)","PC-NEVPT2(4,4)",(*"MRCI(4,4)",*)"CASSCF(12,12)","CASPT2(12,12)","SC-NEVPT2(12,12)","PC-NEVPT2(12,12)","SF-EOM-CCSD","CCSD","CC3","CCSDT","CC4","CCSDTQ","TBE"};

color={Purple,Purple,Purple,Purple,Purple,Purple,Purple,Purple,Orange,Orange,Orange,Orange,Darker[Green],Darker[Green],Darker[Green],(*Darker[Green],*)Darker[Green],Darker[Green],Darker[Green],Darker[Green],Darker[Green],Blue,Blue,Blue,Blue,Blue,Blue,Black};
Show[{
ListPlot[Table[Callout[Table[{2m-3/2,ΔΕ[[m,k]]},{m,Length[ΔΕ]}],state[[k]],After,LeaderSize -> {{20, 135 °, 3}, {(*30*)15, Automatic}}],{k,3}],Joined->True,PlotStyle->{{LightGreen,Thickness[0.01]},{LightOrange,Thickness[0.01]},{LightRed,Thickness[0.01]},{LightPurple,Thickness[0.01]}}]
,
Show[
{Table[Plot[If[2m-4/2≤x≤2m-0.8,ΔE1[[m]]],{x,0,2Length[ΔΕ]},PlotStyle->Directive[Thick,color[[m]]]],{m,Length[ΔΕ]}],

Table[Plot[If[2m-4/2≤x≤2m-0.8,ΔE2[[m]]],{x,0,2Length[ΔΕ]},PlotStyle->Directive[Thick,color[[m]]]],{m,Length[ΔΕ]}],

Table[Plot[If[2m-4/2≤x≤2m-0.8,ΔE3[[m]]],{x,0,2Length[ΔΕ]},PlotStyle->Directive[Thick,color[[m]]]],{m,Length[ΔΕ]}]}
]
}(*,
PlotLabel->MaTeX["\\text{\\ce{C4H4}/aug-cc-pVTZ $(\\text{D}_{2h})$}",FontSize->30]*),
Frame->True,Axes->False,PlotRange->{All,{1.2,4.5}},GridLines->{{15.5,23.5,39.5},Automatic},GridLinesStyle-> Directive[Gray,Thickness[0.002],Dashed],FrameTicks->{{Automatic,None},{Table[{2k-1,Rotate[MaTeX["\\text{"<>method[[k]]<>"}",FontSize->20],π/2]},{k,Length[method]}],None}},
BaseStyle->20,PlotRangePadding->0.5,FrameStyle->Directive[Thick,20,Black],AspectRatio->1/2,FrameLabel->{None,MaTeX["\\text{Excitation energy (eV)}",FontSize->20]},ImageSize->1000]

Autoisomerization barrier

autoisomerization= {
19.34,17.88,12.72,10.35,(*18.83,18.94,19.74,11.22,*)8.63,10.37,9.11,9.58,(*7.38,7.77,9.23,9.24,*)11.59,8.51,8.29,8.28,7.40,9.88,7.88,8.68,8.82,8.93}-8.93;

Length[method]

Ε=autoisomerization;
method={"SF-TD-B3LYP","SF-TD-PBE0","SF-TD-BH\\& LYP","SF-TD-M06-2X",(*"SF-TD-CAM-B3LYP","SF-TD-$\\omega$ B97X-V","SF-TD-LC-$\\omega $PBE08","SF-TD-M11",*)"SF-ADC(2)-s","SF-ADC(2)-x","SF-ADC(2.5)","SF-ADC(3)",(*"CASSCF(4,4)","CASPT2(4,4)","SC-NEVPT2(4,4)","PC-NEVPT2(4,4)",*)"CASSCF(12,12)","CASPT2(12,12)","SC-NEVPT2(12,12)","PC-NEVPT2(12,12)","SF-EOM-CCSD","CCSD","CC3","CCSDT","CC4","CCSDTQ"(*,"TBE"*)};

color={Purple,Purple,Purple,Purple,(*Purple,Purple,Purple,Purple,*)Orange,Orange,Orange,Orange,(*Darker[Green],Darker[Green],Darker[Green],Darker[Green],*)Darker[Green],Darker[Green],Darker[Green],Darker[Green],Blue,Blue,Blue,Blue,Blue,Blue(*,Black*)};
Show[(*{
ListPlot[Table[Callout[Table[{2m-3/2,Ε[[m,k]]},{m,Length[Ε]}]After],{k,3}],Joined->True,PlotStyle->{{LightGreen,Thickness[0.01]},{LightOrange,Thickness[0.01]},{LightRed,Thickness[0.01]},{LightPurple,Thickness[0.01]}}]
,
*)
{Show[
Table[Plot[If[2m-2≤x≤2m-1,Ε[[m]]],{x,0,2Length[Ε]},PlotStyle->Directive[Thick,color[[m]]]],{m,Length[Ε]}]
]
},
PlotLabel->MaTeX["\\text{Autoisomerization barrier/AVTZ}",FontSize->30],
Frame->True,Axes->False,PlotRange->{All,{2,25}},GridLines->{{17.5,23.5,41.5},None},FrameTicks->{{Automatic,None},{Table[{2k-1,Rotate[MaTeX["\\text{"<>method[[k]]<>"}",FontSize->20],π/2]},{k,Length[method]}],None}},
BaseStyle->20,PlotRangePadding->0.5,FrameStyle->Directive[Thick,20,Black],AspectRatio->1/2,FrameLabel->{None,MaTeX["\\text{Energy (kcal.mol$^{-1}$)}",FontSize->20]},ImageSize->800]

OptionsBarChart={ChartStyle-> {Thick,color},AspectRatio->1/4,Joined->True,Frame-> True,ImageSize-> 800,BaseStyle-> 20,
FrameLabel->{None,MaTeX["\\text{Error wrt Ref (kcal.mol$^{-1}$)}",FontSize->20]},GridLines->{{8.5,12.5,20.5},{-2,0,2,4,6,8,10,15,20}},GridLinesStyle-> Directive[Gray,Thickness[0.002],Dashed](*,PlotLabel->MaTeX["\\text{Autoisomerization barrier/aug-cc-pVTZ}",FontSize->30]*),FrameTicks->{{Automatic,None},{Table[{k,Rotate[MaTeX["\\text{"<>method[[k]]<>"}",FontSize->20],π/2]},{k,Length[method]}],None}}};
BarChart[autoisomerization,OptionsBarChart]