Latex tables for CBD

BeginPackage["TeXTableForm`","Global`"];

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(*Mathematica Version 2.0.1*)

(*Version 1.0 from November 4th,1992*)

(*author:Matthias Schunter,Teichstr.1,D-29 Oldenburg*)

(*Bugs and suggestions:schunter@informatik.uni-hildesheim.de*)

(*The Package is public-domain.*)

(*The distribution of changed versions is not allowed without permission*)

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Null;

(Subscript[D, 2h])

Standard methods

CBDD2h={
(* CC3 *)
{"CC3","6-31+G(d)",1.420,3.341,4.658},
{"","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 *)
{"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},
(* CC4 *)
{"CC4","6-31+G(d)","",3.343,4.067},
{"CC4","aug-cc-pVDZ","",3.164,4.040},
(* CCSDTQ *)
 {"CCSDTQ","6-31+G(d)","",3.340,4.073},
(* CASSCF(4,4) *)
 {"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",1.670,4.546,4.441},
{"","aug-cc-pVQZ",1.671,4.549,4.440},
(* CASPT2(4,4) *)
 {"CASPT2(4,4)","6-31+G(d)",1.440,3.162,4.115},
{"","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) *)
 {"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) *)
 {"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) *)
 {"PC-NEVPT2(4,4)","6-31+G(d)",1.409,2.652,4.120},
{"","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) *)
 {"MRCI(4,4)","6-31+G(d)",1.564,3.802,4.265},
{"","aug-cc-pVDZ",1.558,3.670,4.254},
{"","aug-cc-pVTZ",1.568,3.678,4.270},
{"","aug-cc-pVQZ",1.574,3.681,4.280},
(* CASSCF(12,12) *)
 {"SA2-CASSCF(12,12)","6-31+G(d)",1.675,3.924,4.220},
{"","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) *)
 {"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",1.480,3.183,4.043},
{"","aug-cc-pVQZ",1.482,3.163,4.047},
(* XMS-CASPT2(12,12) *)
 {"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) *)
 {"SC-NEVPT2(12,12)","6-31+G(d)",1.522,3.409,4.130},
{"","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) *)
 {"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) *)
 {"MRCI(12,12)","6-31+G(d)","","",4.125},
(* CIPSI *)
 {"CIPSI","6-31+G(d)",Around[1.486 , 0.005],Around[3.348,0.024],Around[4.084,0.012]},
{"","aug-cc-pVDZ",Around[1.458,0.009],Around[3.187,0.035],Around[4.041,0.036]},
{"","aug-cc-pVTZ",Around[1.461,0.030],Around[3.142,0.035],Around[4.028,0.086]}
};

standardTable=Table[{CBDD2h[[;;,1]][[k]],CBDD2h[[;;,2]][[k]],CBDD2h[[;;,3]][[k]],CBDD2h[[;;,4]][[k]],CBDD2h[[;;,5]][[k]]},{k,1,Length[CBDD2h]}];

TeXTableForm[standardTable,1]

Spin-flip methods

D2hSF=
{(* SF-CIS *)
 {"SF-CIS","6-31+G(d)",0.1678+1.3467,2.5077+1.3467,4.0323+1.3467},
{"","aug-cc-pVDZ",0.1842+1.3031,2.4177+1.3031,4.0452+1.3031},
{"","aug-cc-pVTZ",0.2021+1.2700,2.4312+1.2700,4.0721+1.2700},
{"","aug-cc-pVQZ",0.2039+1.2673,2.4342+1.2673,4.0750+1.2673},
(* SF-CIS(D) *)
(* SF-TD-B3LYP *)
 {"SF-TD-B3LYP","6-31+G(d)",0.9898+0.7163,1.4945+0.7163,3.2768+0.7163},
{"","aug-cc-pVDZ",0.9673+0.7383,1.4655+0.7383,3.2542+0.7383},
{"","aug-cc-pVTZ",0.9826+0.7201,1.4788+0.7201,3.2679+0.7201},
{"","aug-cc-pVQZ",0.9849+0.7182,1.4812+0.7182,3.2706+0.7182},
(* SF-TD-PBE0 *)
 {"SF-TD-PBE0","6-31+G(d)",1.0782+0.6087,1.7051+0.6087,3.4805+0.6087},
{"","aug-cc-pVDZ",1.0593+0.6251,1.6761+0.6251,3.4598+0.6251},
{"","aug-cc-pVTZ",1.0852+0.5966,1.6994+0.5966,3.4848+0.5966},
{"","aug-cc-pVQZ",1.0878+0.5940,1.7022+0.5940,3.4848+0.5940},
(* SF-TD-BHHLYP *)
 {"SF-TD-BHHLYP","6-31+G(d)",0.5312+1.0209,1.7582+1.0209,3.4074+1.0209},
{"","aug-cc-pVDZ",0.5216+1.0249,1.7186+1.0249,3.3968+1.0249},
{"","aug-cc-pVTZ",0.5353+1.0049,1.7268+1.0049,3.4876+1.0049},
{"","aug-cc-pVQZ",0.5374+1.0026,1.7296+1.0026,3.4123+1.0026},
(* SF-TD-M06-2X *)
 {"SF-TD-M06-2X","6-31+G(d)",-0.4566+1.9337,0.9015+1.9337,2.4444+1.9337},
{"","aug-cc-pVDZ",-0.4555+1.9224,0.8623+1.9224,2.4372+1.9224},
{"","aug-cc-pVTZ",-0.3898+1.8515,0.9194+1.8515,2.5055+1.8515},
{"","aug-cc-pVQZ",-0.4124+1.8706,0.9000+1.8706,2.4815+1.8706},
(* SF-TD-CAM-B3LYP *)
 {"SF-TD-CAM-B3LYP","6-31+G(d)",0.9020+0.8479,1.4886+0.8479,3.2920+0.0228},
{"","aug-cc-pVDZ",0.8835+0.8612,1.4615+0.8612,3.2791+0.8612},
{"","aug-cc-pVTZ",0.8956+0.8469,1.4713+0.8469,3.2910+0.8469},
{"","aug-cc-pVQZ",0.8974+0.8452,1.4733+0.8452,3.2931+0.8452},
 (*SF-TD-ωB97X-V *)
 {"SF-TD-ωB97X-V","6-31+G(d)",0.7600+1.0505,1.3263+1.0505,3.1694+1.0505},
{"","aug-cc-pVDZ",0.7418+1.0580,1.2979+1.0580,3.1586+1.0580},
{"","aug-cc-pVTZ",0.7578+1.0390,1.3121+1.0390,3.1738+1.0390},
{"","aug-cc-pVQZ",0.7603+1.0365,1.3148+1.0365,3.1764+1.0365},
 (*SF-TD-M11 *)
 {"SF-TD-M11","6-31+G(d)",-0.0363+1.6026,1.0842+1.6026,2.6893+1.6026},
{"","aug-cc-pVDZ",-0.0338+1.5796,1.0604+1.5796,2.6876+1.5796},
{"","aug-cc-pVTZ",-0.0198+1.5789,1.0721+1.5789,2.7212+1.5789},
{"","aug-cc-pVQZ",-0.0040+1.5612,1.0889+1.5612,2.7374+1.5612},
(*SF-TD-LC-ωPBE08 *)
 {"SF-TD-LC-ωPBE08","6-31+G(d)",1.2125+0.7048,1.7404+0.7048,3.6480+0.7048},
{"","aug-cc-pVDZ",1.2069+0.6901,1.7246+0.6901,3.6554+0.6901},
{"","aug-cc-pVTZ",1.2296+0.6671,1.7474+0.6671,3.6808+0.6671},
{"","aug-cc-pVQZ",1.2316+0.6650,1.7495+0.6650,3.6828+0.6650},
(*SF-TD-B2PLYP *)
 {"SF-TD-B2PLYP","6-31+G(d)",0.6056+0.9319,1.8951+0.9319,3.5301+0.9319},
{"","aug-cc-pVDZ",0.5977+0.9336,1.8544+0.9336,3.5218+0.9336},
{"","aug-cc-pVTZ",0.6151+0.9095,1.8664+0.9095,3.5387+0.9095},
(* SF-ADC(2)-s *)
 {"SF-ADC(2)-s","6-31+G(d)",0.208053+1.369355,1.934013+1.369355,2.826881+1.369355},
{"","aug-cc-pVDZ",0.221852+1.290924,1.825240+1.290924,,2.822946+1.290924},
{"","aug-cc-pVTZ",0.229434+1.301218,1.797447+1.301218,2.829496+1.301218},
{"","aug-cc-pVQZ",0.228423+1.315407,1.785153+1.315407,2.824823+1.315407},
(* SF-ADC(2)-x *)
 {"SF-ADC(2)-x","6-31+G(d)",-0.503748+2.061201,1.170812+2.061201,1.666343+2.061201},
{"","aug-cc-pVDZ",-0.501005+2.024877,1.014360+2.024877,1.655718+2.024877},
{"","aug-cc-pVTZ",-0.486246+2.025630,1.005678+2.025630,1.677724+2.025630},
(* SF-ADC(3) *)
 {"SF-ADC(3)","6-31+G(d)",-0.177101+1.612001,1.739502+1.612001,2.630312+1.612001},
{"","aug-cc-pVDZ",-0.169470+1.591304,1.588302+1.591304,2.616757+1.591304},
{"","aug-cc-pVTZ",-0.168414+1.587260,1.574672+1.587260,2.636246+1.587260},
(* SF-EOM-CCSD *)
 {"SF-EOM-CCSD","6-31+G(d)",0.0185+1.6443,1.8709+1.6443,2.6311+1.6443},
 {"","aug-cc-pVDZ",0.0201+1.5905,1.7242+1.5905,2.2655+1.5905},
 {"","aug-cc-pVTZ",0.0246+1.5845,1.7085+1.5845,2.6605+1.5845},
(* SF-EOM-CCSD *)
 {"SF-EOM-CC(2,3)","6-31+G(d)",-0.2682+1.7587,1.5740+1.7587,2.3020+1.7587},
 {"","aug-cc-pVDZ",-0.2976+1.7616,1.3945+1.7616,2.2655+1.7616}
(* SF-XX *)
 (*{"SF-XX","6-31+G(d)",{,},{,},{,},{,}},
{"","aug-cc-pVDZ",{,},{,},{,},{,}},
{"","aug-cc-pVTZ",{,},{,},{,},{,}},
{"","aug-cc-pVQZ",{,},{,},{,},{,}}*)
};

TeXTableForm[Table[{D2hSF[[;;,1]][[k]],D2hSF[[;;,2]][[k]],D2hSF[[;;,3]][[k]],D2hSF[[;;,4]][[k]],D2hSF[[;;,5]][[k]]},{k,1,Length[D2hSF]}],1]

(Subscript[D, 4h])

Standard methods

CBDD4h={
(* CCSD *)
{"CCSD","6-31+G(d)",0.148,1.788,""},
{"","aug-cc-pVDZ",0.100,1.650,""},
{"","aug-cc-pVTZ",0.085,1.600,""},
{"","aug-cc-pVQZ",0.084,1.588,""},
(* CC3 *)
{"CC3","6-31+G(d)","",1.809,2.836},
{"","aug-cc-pVDZ","",1.695,2.646},
{"","aug-cc-pVTZ","",1.662,2.720},
(* CCSDT *)
{"CCSDT","6-31+G(d)",0.210,1.751,2.565},
{"","aug-cc-pVDZ",0.165,1.659,2.450},
{"","aug-cc-pVTZ",0.149,1.631,2.537},
(*{"","aug-cc-pVQZ","","",""},*)
{"CC4","6-31+G(d)","",1.604,2.121},
{"","aug-cc-pVDZ","",1.539,1.934},
(* CCSDTQ *)
{"CCSDTQ","6-31+G(d)",0.205,1.593,2.134},
(*{"","aug-cc-pVDZ","","",""},
{"","aug-cc-pVTZ","","",""},
{"","aug-cc-pVQZ","","",""},*)
(* SA2-CASSCF(4,4) *)
{"SA2-CASSCF(4,4)","6-31+G(d)",0.447,2.257,3.549},
{"","aug-cc-pVDZ",0.438,2.240,3.443},
{"","aug-cc-pVTZ",0.434,2.234,3.424},
{"","aug-cc-pVQZ",0.435,2.235,3.427},
(* CASPT2(4,4) *)
{"CASPT2(4,4)","6-31+G(d)",0.176,1.588,1.899},
{"","aug-cc-pVDZ",0.137,1.540,1.708},
{"","aug-cc-pVTZ",0.128,1.506,1.635},
{"","aug-cc-pVQZ",0.128,1.498,1.612},
(* SC-NEVPT2(4,4) *)
{"SC-NEVPT2(4,4)","6-31+G(d)",0.083,1.520,1.380},
{"","aug-cc-pVDZ",0.037,1.465,1.140},
{"","aug-cc-pVTZ",0.024,1.428,1.055},
{"","aug-cc-pVQZ",0.024,1.420,1.030},
(* PC-NEVPT2(4,4) *)
{"PC-NEVPT2(4,4)","6-31+G(d)",0.085,1.496,1.329},
{"","aug-cc-pVDZ",0.039,1.440,1.088},
{"","aug-cc-pVTZ",0.026,1.403,1.003},
{"","aug-cc-pVQZ",0.026,1.395,0.977},
(* MRCI(4,4) *)
{"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) *)
{"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",0.370,1.943,2.634},
{"","aug-cc-pVQZ",0.371,1.945,2.637},
(* CASPT2(12,12) *)
{"CASPT2(12,12)","6-31+G(d)",0.235,1.635,2.170},
{"","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) *)
{"SC-NEVPT2(12,12)","6-31+G(d)",0.218,1.644,2.143},
{"","aug-cc-pVDZ",0.189,1.600,1.991},
{"","aug-cc-pVTZ",0.165,1.546,1.892},
{"","aug-cc-pVQZ",0.160,1.529,1.862},
(* PC-NEVPT2(12,12) *)
{"PC-NEVPT2(12,12)","6-31+G(d)",0.189,1.579,2.020},
{"","aug-cc-pVDZ",0.156,1.530,1.854},
{"","aug-cc-pVTZ",0.131,1.476,1.756},
{"","aug-cc-pVQZ",0.126,1.460,1.727},
(* CIPSI *)
 {"CIPSI","6-31+G(d)",Around[0.201,0.003],Around[1.602,0.007],Around[2.126,0.041]},
{"","aug-cc-pVDZ",Around[0.157,0.003],Around[1.587,0.005],Around[2.102,0.027]},
{"","aug-cc-pVTZ",Around[0.169,0.029],Around[1.630,0.045],""}
};

standardTableD4h=Table[{CBDD4h[[;;,1]][[k]],CBDD4h[[;;,2]][[k]],CBDD4h[[;;,3]][[k]],CBDD4h[[;;,4]][[k]],CBDD4h[[;;,5]][[k]]},{k,1,Length[CBDD4h]}];

TeXTableForm[standardTableD4h,1]

Auto isomerization

Auto={
{"CASSCF(12,12)",10.19,10.75,11.59,11.62},
{"CASPT2(12,12)",7.24,7.53,8.51,8.71},
{"NEVPT2(12,12)",7.12,7.33,8.28,8.49},
{"CCSD",8.31,8.80,9.88,10.10},
{"CC3",6.59,6.89,7.88,8.06},
{"CCSDT",7.26,7.64,8.68,""},
{"CC4",7.40,7.78,"",""},
{"CCSDTQ",7.51,"","",""},
 {"CIPSI",Around[7.91 , 0.21],Around[8.58,0.14],"",""}
};

SetAccuracy[Table[{Auto[[;;,1]][[k]],Auto[[;;,2]][[k]],Auto[[;;,3]][[k]],Auto[[;;,4]][[k]],Auto[[;;,5]][[k]]},{k,1,Length[Auto]}],3];
TeXTableForm[Auto,1]

Spin-flip methods

D4hSF=
{(* SF-CIS *)
 {"SF-CIS","6-31+G(d)",0.1675+0.1874,2.5542+0.1874,2.9140+0.1874},
{"","aug-cc-pVDZ",0.1837+0.1342,2.4587+0.1342,2.9182+0.1342},
{"","aug-cc-pVTZ",0.2018+0.1037,2.4721+0.1037,2.9492+0.1037},
{"","aug-cc-pVQZ",0.2036+0.1023,2.4751+0.1023,2.9538+0.1023},
(* SF-CIS(D) *) 
 (* SF-TD-B3LYP *)
 {"SF-TD-B3LYP","6-31+G(d)",1.0028-1.0185,1.5059-1.0185,1.5604-1.0185},
{"","aug-cc-pVDZ",0.9796-0.9983,1.4751-0.9983,1.5340-0.9983},
{"","aug-cc-pVTZ",0.9954-1.0158,1.4882-1.0158,1.5488-1.0158},
{"","aug-cc-pVQZ",0.9976-1.0180,1.4907-1.0180,1.5513-1.0180},
(* SF-TD-PBE0 *)
 {"SF-TD-PBE0","6-31+G(d)",1.0887-1.1004,1.7184-1.1004,1.7895-1.1004},
{"","aug-cc-pVDZ",1.0695-1.0858,1.6878-1.0858,1.7657-1.0858},
{"","aug-cc-pVTZ",1.0960-1.1146,1.7112-1.1146,1.7912-1.1146},
{"","aug-cc-pVQZ",1.0985-1.1170,1.7140-1.1170,1.7940-1.1170},
(* SF-TD-BHHLYP *)
 {"SF-TD-BHHLYP","6-31+G(d)",0.5370-0.4734,1.7788-0.4734,1.9315-0.4734},
{"","aug-cc-pVDZ",0.5269-0.4759,1.7364-0.4759,1.9131-0.4759},
{"","aug-cc-pVTZ",0.5409-0.4955,1.7447-0.4955,1.9269-0.4955},
{"","aug-cc-pVQZ",0.5431-0.4975,1.7476-0.4975,1.9300-0.4975},
(* SF-TD-M06-2X *)
 {"SF-TD-M06-2X","6-31+G(d)",-0.4518+0.5533,0.9228+0.5533,1.0867+0.5533},
{"","aug-cc-pVDZ",-0.4519+0.5380,0.8811+0.5380,1.0732+0.5380},
{"","aug-cc-pVTZ",-0.3821+0.4602,0.9433+0.4602,1.1421+0.4602},
{"","aug-cc-pVQZ",-0.4055+0.4847,0.9231+0.4847,1.1221+0.4847},
(* SF-TD-CAM-B3LYP *)
 {"SF-TD-CAM-B3LYP","6-31+G(d)",0.9158-0.8952,1.4983-0.8952,1.5669-0.8952},
{"","aug-cc-pVDZ",0.8964-0.8839,1.4691-0.8839,1.5504-0.8839},
{"","aug-cc-pVTZ",0.9089-0.8986,1.4787-0.8986,1.5621-0.8986},
{"","aug-cc-pVQZ",0.9107-0.9004,1.4808-0.9004,1.5642-0.9004},
 (*SF-TD-ωB97X-V *)
 {"SF-TD-ωB97X-V","6-31+G(d)",0.7713-0.7309,1.3308-0.7309,1.4014-0.7309},
{"","aug-cc-pVDZ",0.7530-0.7244,1.3007-0.7244,1.3888-0.7244},
{"","aug-cc-pVTZ",0.7696-0.7431,1.3148-0.7431,1.4049-0.7431},{"","aug-cc-pVQZ",0.7720-0.7455,1.3175-0.7455,1.4076-0.7455},
 (*SF-TD-M11 *)
 {"SF-TD-M11","6-31+G(d)",-0.0343+0.1361,1.1004+0.1361,1.2378+0.1361},
{"","aug-cc-pVDZ",-0.0289+0.1157,1.0806+0.1157,1.2461+0.1157},
{"","aug-cc-pVTZ",-0.0157+0.0970,1.0908+0.0970,1.2617+0.0970},
{"","aug-cc-pVQZ",0.0005+0.0794,1.1054+0.0794,1.2776+0.0794},
(*SF-TD-LC-ωPBE08 *)
 {"SF-TD-LC-ωPBE08","6-31+G(d)",1.2290-1.1509,1.7439-1.1509,1.8138-1.1509},
{"","aug-cc-pVDZ",1.2232-1.1633,1.7264-1.1633,1.8226-1.1633},
{"","aug-cc-pVTZ",1.2465-1.1883,1.7489-1.1883,1.8467-1.1883},
{"","aug-cc-pVQZ",1.2484-1.1902,1.7510-1.1902,1.8488-1.1902},
(*SF-TD-B2PLYP 
 {"SF-TD-B2PLYP","6-31+G(d)",},
{"","aug-cc-pVDZ",},
{"","aug-cc-pVTZ",},*)
(* SF-ADC(2)-s *)
 {"SF-ADC(2)-s","6-31+G(d)",0.200741+0.143834,1.615869+0.143834,1.951672+0.143834},
{"","aug-cc-pVDZ",0.214450+0.054460,1.601562+0.054460,1.839252+0.054460},
{"","aug-cc-pVTZ",0.222666+0.033673,1.578746+0.033673,1.810565+0.033673},
(*{"","aug-cc-pVQZ"},*)
(* SF-ADC(2)-x *)
 {"SF-ADC(2)-x","6-31+G(d)",-0.486598+0.750402,0.430900+0.750402,1.221429+0.750402},
{"","aug-cc-pVDZ",-0.485246+0.701437,0.405620+0.701437,1.058402+0.701437},
{"","aug-cc-pVTZ",-0.470222+0.681740,0.409219+0.681740,1.049092+0.681740},
(* SF-ADC(3) *)
 {"SF-ADC(3)","6-31+G(d)",-0.163307+0.286504,1.363229+0.286504,1.791624+0.286504},
{"","aug-cc-pVDZ",-0.156094+0.244088,1.326597+0.244088,1.633507+0.244088},
{"","aug-cc-pVTZ",-0.154926+0.234351,1.341077+0.234351,1.618891+0.234351}
(* SF-EOM-CCSD 
 {"SF-EOM-CCSD","6-31+G(d)",},
 {"","aug-cc-pVDZ",},
 {"","aug-cc-pVTZ",},
(* SF-EOM-CCSD *)
 {"SF-EOM-CC(2,3)","6-31+G(d)",},
 {"","aug-cc-pVDZ",}
(* SF-XX *)
 (*{"SF-XX","6-31+G(d)",{,},{,},{,},{,}},
{"","aug-cc-pVDZ",{,},{,},{,},{,}},
{"","aug-cc-pVTZ",{,},{,},{,},{,}},
{"","aug-cc-pVQZ",{,},{,},{,},{,}}*)*)
};

TableD4h=SetAccuracy[Table[{D4hSF[[;;,1]][[k]],D4hSF[[;;,2]][[k]],D4hSF[[;;,3]][[k]],D4hSF[[;;,4]][[k]],D4hSF[[;;,5]][[k]]},{k,1,Length[D4hSF]}],4];
TeXTableForm[TableD4h,1]

Auto isomerization

AutoSF={
(*SF-TD-B3LYP*)
{"SF-TD-B3LYP",(-154.63612867+154.66575239)*627.5091809,(-154.65000666+154.67971480)*627.5091809,(-154.68969952+154.72051748)*627.5091809,(-154.70010639+154.73093422)*627.5091809},

(*SF-TD-PBE0*)
{"SF-TD-PBE0",(-154.44414903+154.47152467)*627.5091809,(-154.45963490+154.48703120)*627.5091809,(-154.49283690+154.52133594)*627.5091809,(-154.50284138+154.53133128)*627.5091809},

(*SF-TD-BHHLYP*)
{"SF-TD-BHHLYP",(-154.55568747+154.57464432)*627.5091809,(-154.56875130+154.58791080)*627.5091809,(-154.60525866+154.62553522)*627.5091809,(-154.61485715+154.63514681)*627.5091809},

(*SF-TD-M06-2X*)
{"SF-TD-M06-2X",(-154.60801289+154.62286066)*627.5091809,(-154.62857653+154.64390999)*627.5091809,(-154.66077701+154.67726408)*627.5091809,(-154.67048292+154.68701093)*627.5091809},

(*SF-TD-CAM-B3LYP*)
{"SF-TD-CAM-B3LYP",(-154.54229924+154.57105842)*627.5091809,(-154.55591327+154.58475720)*627.5091809,(-154.59598212+154.62598830)*627.5091809,(-154.60643415+154.63643820)*627.5091809},

(*SF-TD-wB97X-V*)
{"SF-TD-wB97X-V",(-154.59324354+154.62233682)*627.5091809,(-154.60856941+154.63763864)*627.5091809,(-154.64177340+154.67194835)*627.5091809,(-154.65196126+154.68211175)*627.5091809},

(*SF-TD-M11*)
{"SF-TD-M11",(-154.56255314+154.58012860)*627.5091809,(-154.57879495+154.59513263)*627.5091809,(-154.62726837+154.64514912)*627.5091809,(-154.63662429+154.65434649)*627.5091809},

(*SF-TD-LC-wPBE08*)
{"SF-TD-LC-wPBE08",(-154.50419195+154.53455773)*627.5091809,(-154.51904518+154.54929176)*627.509180,(-154.55322464+154.58468098)*627.509180,(-154.56407514+154.59548568)*627.509180},

(*SF-ADC2-s*)
{"SF-ADC2-s",(-154.1515673173+154.1622253664)*627.5091809,(-154.2010748945+154.2122036229)*627.5091809,(-154.3952292182+154.4089842702)*627.5091809,""},

(*SF-ADC2-x*)
{"SF-ADC2-x",(-154.1740651044+154.1878145238)*627.5091809,(-154.2250651204+154.2393420363)*627.5091809,(-154.4192540733+154.4357872882)*627.5091809,""},

(*SF-TD-ADC3*)
{"SF-ADC3",(-154.1833637160+154.1961534842)*627.5091809,(-154.2370861010+154.2506908339)*627.5091809,(-154.4293079996+154.4445701568)*627.5091809,""}
};

AutoSF=SetAccuracy[AutoSF,3];
SetAccuracy[Table[{AutoSF[[;;,1]][[k]],AutoSF[[;;,2]][[k]],AutoSF[[;;,3]][[k]],AutoSF[[;;,4]][[k]],AutoSF[[;;,5]][[k]]},{k,1,Length[AutoSF]}],3];
TeXTableForm[AutoSF,1]

TBE

ReferenceAB=8.93;(*CCSDTQ AVTZ*)
ReferenceD2h3B1g=1.433; (*CC4 AVTZ*)
ReferenceD2h1B1g=3.125; (*CCSDTQ AVTZ*)
ReferenceD2h1Ag=4.038; (*CCSDTQ AVTZ*)
ReferenceD4h3A2g=0.144; (*CCSDTQ AVTZ*)
ReferenceD4h1A1g=1.500; (*CCSDTQ AVTZ*)
ReferenceD4h1B2g=1.849; (*CCSDTQ AVTZ*)

AutoAVTZ={(* SF-TD-B3LYP *)
 {"SF-TD-B3LYP","aug-cc-pVTZ",(-154.68969952+154.72051748)*627.5091809},

(* SF-TD-PBE0 *)
 {"SF-TD-PBE0","aug-cc-pVTZ",(-154.49283690+154.52133594)*627.5091809},

(* SF-TD-BHHLYP *)
 {"SF-TD-BHHLYP","aug-cc-pVTZ",(-154.60525866+154.62553522)*627.5091809},

(* SF-TD-M06-2X *)
 {"SF-TD-M06-2X","aug-cc-pVTZ",(-154.66077701+154.67726408)*627.5091809},

(* SF-TD-CAM-B3LYP *)
 {"SF-TD-CAM-B3LYP","aug-cc-pVTZ",(-154.59598212+154.62598830)*627.5091809},

 (*SF-TD-ωB97X-V *)
 {"SF-TD-ωB97X-V","aug-cc-pVTZ",(-154.64177340+154.67194835)*627.5091809},
 
 (*SF-TD-LC-ωPBE08 *)
 {"SF-TD-LC-ωPBE08","aug-cc-pVTZ",(-154.55322464+154.58468098)*627.5091809},
 
 (*SF-TD-M11 *)
 {"SF-TD-M11","aug-cc-pVTZ",(-154.62726837+154.64514912)*627.5091809},

(* SF-ADC(2)-s *)
 {"SF-ADC(2)-s","aug-cc-pVTZ",(-154.3952292182+154.4089842702)*627.5091809},

(* SF-ADC(2)-x *)
 {"SF-ADC(2)-x","aug-cc-pVTZ",(-154.4192540733+154.4357872882)*627.5091809},
 
 (* SF-ADC(2.5) *)
 {"SF-ADC(2.5)","aug-cc-pVTZ",9.11},
 
(* SF-ADC(3) *)
 {"SF-ADC(3)","aug-cc-pVTZ",(-154.4293079996+154.4445701568)*627.5091809},
 
 (*EOM-SF-CCSD*)
 {"EOM-SF-CCSD","aug-cc-pVTZ",(-154.35946588+154.37125480)*627.5091809},
 
(* CASSCF(4,4) *)
 {"SA2-CASSCF(4,4)","aug-cc-pVTZ",7.38},

(* CASPT2(4,4) *)
 {"CASPT2(4,4)","aug-cc-pVTZ",7.77},

(*(* XMS-CASPT2(4,4) *)
 {"XMS-CASPT2(4,4)","aug-cc-pVTZ",""},*)

(* SC-NEVPT2(4,4) *)
 {"SC-NEVPT2(4,4)","aug-cc-pVTZ",9.23},
 
(* PC-NEVPT2(4,4) *)
 {"PC-NEVPT2(4,4)","aug-cc-pVTZ",9.24},

(* MRCI(4,4) *)
 {"MRCI(4,4)","aug-cc-pVTZ",""},
 
 (* MRCI(4,4)+Q *)
 {"MRCI(4,4)+Q","aug-cc-pVTZ",""},

(* CASSCF(12,12) *)
 {"SA2-CASSCF(12,12)","aug-cc-pVTZ",11.59},

(* CASPT2(12,12) *)
 {"CASPT2(12,12)","aug-cc-pVTZ",8.51},

(*(* XMS-CASPT2(12,12) *)
 {"XMS-CASPT2(12,12)","aug-cc-pVTZ",""},*)

(* SC-NEVPT2(12,12) *)
 {"SC-NEVPT2(12,12)","aug-cc-pVTZ",8.29},

(* PC-NEVPT2(12,12) *)
 {"PC-NEVPT2(12,12)","aug-cc-pVTZ",8.28},

(*(* MRCI(12,12) *)
 {"MRCI(12,12)","aug-cc-pVTZ",""},
 
(* CIPSI *)
 {"CIPSI","aug-cc-pVTZ",""},*)
 
 (* CCSD *)
{"CCSD","aug-cc-pVTZ",9.88},

(* CC3 *)
{"CC3","aug-cc-pVTZ",7.88},

(* CCSDT *)
{"CCSDT","aug-cc-pVTZ",8.68},

(* CC4 *)
{"CC4","aug-cc-pVTZ",8.82},

(* CCSDTQ *)
 {"CCSDTQ","aug-cc-pVTZ",8.93},
 
  (* TBE *)
 {"TBE","aug-cc-pVTZ",2*8.93}};

D2hAVTZ={

(* SF-TD-B3LYP *)
 {"SF-TD-B3LYP","aug-cc-pVTZ",0.9826+0.7201,1.4788+0.7201,3.2679+0.7201},

(* SF-TD-PBE0 *)
 {"SF-TD-PBE0","aug-cc-pVTZ",1.0852+0.5966,1.6994+0.5966,3.4848+0.5966},

(* SF-TD-BHHLYP *)
 {"SF-TD-BHHLYP","aug-cc-pVTZ",0.5353+1.0049,1.7268+1.0049,3.4876+1.0049},

(* SF-TD-M06-2X *)
 {"SF-TD-M06-2X","aug-cc-pVTZ",-0.3898+1.8515,0.9194+1.8515,2.5055+1.8515},

(* SF-TD-CAM-B3LYP *)
 {"SF-TD-CAM-B3LYP","aug-cc-pVTZ",0.8956+0.8469,1.4713+0.8469,3.2910+0.8469},

 (*SF-TD-ωB97X-V *)
 {"SF-TD-ωB97X-V","aug-cc-pVTZ",0.7578+1.0390,1.3121+1.0390,3.1738+1.0390},

(*SF-TD-LC-ωPBE08 *)
 {"SF-TD-LC-ωPBE08","aug-cc-pVTZ",1.2296+0.6671,1.7474+0.6671,3.6808+0.6671},
 
 (*SF-TD-M11 *)
 {"SF-TD-M11","aug-cc-pVTZ",-0.0198+1.5789,1.0721+1.5789,2.7212+1.5789},

(* SF-ADC(2)-s *)
 {"SF-ADC(2)-s","aug-cc-pVTZ",0.229434+1.301218,1.797447+1.301218,2.829496+1.301218},

(* SF-ADC(2)-x *)
 {"SF-ADC(2)-x","aug-cc-pVTZ",-0.486246+2.025630,1.005678+2.025630,1.677724+2.025630},
 
 (*SF-ADC(2.5)*)
 {"SF-ADC(2.5)","aug-cc-pVTZ",1.475,3.131,4.178},
 
(* SF-ADC(3) *)
 {"SF-ADC(3)","aug-cc-pVTZ",-0.168414+1.587260,1.574672+1.587260,2.636246+1.587260},
 
 (*EOM-SF-CCSD*)
 {"EOM-SF-CCSD","aug-cc-pVTZ",1.609,3.293,4.245},
 
(* CASSCF(4,4) *)
 {"SA2-CASSCF(4,4)","aug-cc-pVTZ",1.670,4.546,4.441},

(* CASPT2(4,4) *)
 {"CASPT2(4,4)","aug-cc-pVTZ",1.412,2.923,4.072},

(*(* XMS-CASPT2(4,4) *)
 {"XMS-CASPT2(4,4)","aug-cc-pVTZ","","",4.114},*)

(* SC-NEVPT2(4,4) *)
 {"SC-NEVPT2(4,4)","aug-cc-pVTZ",1.379,2.422,4.108},
 
(* PC-NEVPT2(4,4) *)
 {"PC-NEVPT2(4,4)","aug-cc-pVTZ",1.382,2.368,4.083},

(* MRCI(4,4) *)
 {"MRCI(4,4)","aug-cc-pVTZ",1.568,3.678,4.270},
 
 (*MRCI(4,4)+Q*)
{"MRCI(4,4)+Q","aug-cc-pVTZ",1.519,3.342,4.159},

(* CASSCF(12,12) *)
 {"SA2-CASSCF(12,12)","aug-cc-pVTZ",1.686,3.844,4.217},

(* CASPT2(12,12) *)
 {"CASPT2(12,12)","aug-cc-pVTZ",1.480,3.183,4.043},

(*(* XMS-CASPT2(12,12) *)
 {"XMS-CASPT2(12,12)","aug-cc-pVTZ","","",4.059},*)

(* SC-NEVPT2(12,12) *)
 {"SC-NEVPT2(12,12)","aug-cc-pVTZ",1.501,3.188,4.086},

(* PC-NEVPT2(12,12) *)
 {"PC-NEVPT2(12,12)","aug-cc-pVTZ",1.462,3.063,4.056},

(*(* MRCI(12,12) *)
 {"MRCI(12,12)","aug-cc-pVTZ","","",""},
 
(* CIPSI *)
 {"CIPSI","aug-cc-pVTZ",Around[1.461,0.030],Around[3.142,0.035],Around[4.028,0.086]},*)
 
 (* CCSD *)
{"CCSD","aug-cc-pVTZ",1.317,3.192,""},

(* CC3 *)
{"CC3","aug-cc-pVTZ",1.402,3.119,4.777},

(* CCSDT *)
{"CCSDT","aug-cc-pVTZ",1.411,3.139,4.429},

(* CC4 *)
{"CC4","aug-cc-pVTZ",1.433,3.128,4.143},

(* CCSDTQ *)
 {"CCSDTQ","aug-cc-pVTZ","",3.125,4.038},
 
  (* TBE *)
 {"TBE","aug-cc-pVTZ",2*1.433,2*3.125,2*4.038}
};

D4hAVTZ={
(* SF-TD-B3LYP *)
 {"SF-TD-B3LYP","aug-cc-pVTZ",0.9954-1.0158,1.4882-1.0158,1.5488-1.0158},

(* SF-TD-PBE0 *)
 {"SF-TD-PBE0","aug-cc-pVTZ",1.0960-1.1146,1.7112-1.1146,1.7912-1.1146},

(* SF-TD-BHHLYP *)
 {"SF-TD-BHHLYP","aug-cc-pVTZ",0.5409-0.4955,1.7447-0.4955,1.9269-0.4955},

(* SF-TD-M06-2X *)
 {"SF-TD-M06-2X","aug-cc-pVTZ",-0.3821+0.4602,0.9433+0.4602,1.1421+0.4602},

(* SF-TD-CAM-B3LYP *)
 {"SF-TD-CAM-B3LYP","aug-cc-pVTZ",0.9089-0.8986,1.4787-0.8986,1.5621-0.8986},

 (*SF-TD-ωB97X-V *)
 {"SF-TD-ωB97X-V","aug-cc-pVTZ",0.7696-0.7431,1.3148-0.7431,1.4049-0.7431},

(*SF-TD-LC-ωPBE08 *)
 {"SF-TD-LC-ωPBE08","aug-cc-pVTZ",1.2465-1.1883,1.7489-1.1883,1.8467-1.1883},
 
 (*SF-TD-M11 *)
 {"SF-TD-M11","aug-cc-pVTZ",-0.0157+0.0970,1.0908+0.0970,1.2617+0.0970},
 
(* SF-ADC(2)-s *)
 {"SF-ADC(2)-s","aug-cc-pVTZ",0.222666+0.033673,1.578746+0.033673,1.810565+0.033673},

(* SF-ADC(2)-x *)
 {"SF-ADC(2)-x","aug-cc-pVTZ",-0.470222+0.681740,0.409219+0.681740,1.049092+0.681740},
 
 (*SF-ADC(2.5)*)
 {"SF-ADC(2.5)","aug-cc-pVTZ",0.168,1.594,1.849},
 
(* SF-ADC(3) *)
 {"SF-ADC(3)","aug-cc-pVTZ",-0.154926+0.234351,1.341077+0.234351,1.618891+0.234351},
 
 (*EOM-SF-CCSD*)
 {"EOM-SF-CCSD","aug-cc-pVTZ",0.354,1.768,2.060},

(* SA2-CASSCF(4,4) *)
{"SA2-CASSCF(4,4)","aug-cc-pVTZ",0.434,2.234,3.424},

(* CASPT2(4,4) *)
{"CASPT2(4,4)","aug-cc-pVTZ",0.128,1.506,1.635},

(*(* XMS-CASPT2(4,4) *)
{"XMS-CASPT2(4,4)","aug-cc-pVTZ","","",""},*)

(* SC-NEVPT2(4,4) *)
{"SC-NEVPT2(4,4)","aug-cc-pVTZ",0.024,1.428,1.055},

(* PC-NEVPT2(4,4) *)
{"PC-NEVPT2(4,4)","aug-cc-pVTZ",0.026,1.403,1.003},

(* MRCI(4,4) *)
{"MRCI(4,4)","aug-cc-pVTZ",0.271,1.824,2.415},

(*MRCI(4,4)+Q*)
{"MRCI(4,4)+Q","aug-cc-pVTZ",0.219,1.667,2.054},

(* SA2-CASSCF(12,12) *)
{"SA2-CASSCF(12,12)","aug-cc-pVTZ",0.370,1.943,2.634},

(* CASPT2(12,12) *)
{"CASPT2(12,12)","aug-cc-pVTZ",0.183,1.538,1.926},

(*(* XMS-CASPT2(12,12) *)
{"XMS-CASPT2(12,12)","aug-cc-pVTZ","","",""},*)

(* SC-NEVPT2(12,12) *)
{"SC-NEVPT2(12,12)","aug-cc-pVTZ",0.165,1.546,1.892},

(* PC-NEVPT2(12,12) *)
{"PC-NEVPT2(12,12)","aug-cc-pVTZ",0.131,1.476,1.756},

(*(* MRCI(12,12) *)
{"MRCI(12,12)","aug-cc-pVTZ","","",""},

(* CIPSI *)
 {"CIPSI","aug-cc-pVTZ",Around[0.169,0.029],Around[1.630,0.045],""},*)
 
 (* CCSD *)
{"CCSD","aug-cc-pVTZ",0.085,1.600,""},

(* CC3 *)
{"CC3","aug-cc-pVTZ","",1.662,2.720},

(* CCSDT *)
{"CCSDT","aug-cc-pVTZ",0.149,1.631,2.537},

(* CC4 *)
{"CC4","aug-cc-pVTZ","",1.511,1.836},

(* CCSDTQ *)
{"CCSDTQ","aug-cc-pVTZ","",1.500,1.849},
 
 (* TBE *)
 {"TBE","aug-cc-pVTZ",2*0.144,2*1.500,2*1.849}
};

Table[AutoSF[[k,4]],{k,Length[AutoSF]}]//MatrixForm;
TeXTableForm[Table[{AutoSF[[k,1]],AutoSF[[k,4]]-ReferenceAB},{k,Length[AutoSF]}],1]

TeXTableForm[Table[{Auto[[k,1]],Auto[[k,4]]-ReferenceAB},{k,Length[Auto]}],1]

(*AutoAVTZ[[1,3]]*)-ReferenceAB

TeXTableForm[Table[{D2hAVTZ[[k,1]],SetAccuracy[AutoAVTZ[[k,3]]-ReferenceAB,3],SetAccuracy[D2hAVTZ[[k,3]]-ReferenceD2h3B1g,4],SetAccuracy[D2hAVTZ[[k,4]]-ReferenceD2h1B1g,4],SetAccuracy[D2hAVTZ[[k,5]]-ReferenceD2h1Ag,4],SetAccuracy[D4hAVTZ[[k,3]]-ReferenceD4h3A2g,4],SetAccuracy[D4hAVTZ[[k,4]]-ReferenceD4h1A1g,4],SetAccuracy[D4hAVTZ[[k,5]]-ReferenceD4h1B2g,4]},{k,Length[D2hAVTZ]}],1]

Length[Table[D4hAVTZ[[k,1]],{k,Length[D4hAVTZ]}]]

Length[Table[D2hAVTZ[[k,1]],{k,Length[D4hAVTZ]}]]