Index,Training,Barrier,O3LYP ΔE_PCET,O3LYP ΔE_PT,O3LYP ΔE_ET,B3LYP ΔE_PCET,B3LYP ΔE_PT,B3LYP ΔE_ET,M06L ΔE_PCET,M06L ΔE_PT,M06L ΔE_ET,ZORA ΔE_PCET,ZORA ΔE_PT,ZORA ΔE_ET
0,1,2.303265853,-8.9669759,61.41938631,37.75333741,-17.85142883,64.36770992,29.30509073,-15.68096739,63.78579858,27.07205571,-6.270671891,60.9235041,41.11631076
1,0,4.379746649,-5.023459665,61.4478873,45.94823244,-11.97759491,64.22784733,39.41355767,-7.897810361,62.41158646,39.74767582,-3.325129945,60.9707659,48.36141659
2,1,7.459354924,-3.042628923,57.61175375,54.39054665,-10.04471988,61.02462069,47.92086007,-5.658677883,59.40202265,48.94938229,-1.391518647,56.80058597,56.82863661
3,1,3.535471524,-6.892581172,43.24432455,44.84185209,-14.22140807,38.30168146,37.38801822,-6.628852049,44.98216336,42.16504146,-5.202719236,44.6589625,46.59241787
4,1,7.992971767,1.438749782,71.96759884,46.72451638,-6.877256794,73.7641099,40.28350115,-2.191480768,74.68817114,41.43859155,3.271315809,71.496824,49.17699007
5,1,6.643591331,-2.110849522,50.46128807,56.00334274,-9.873143946,53.41655114,49.86814422,-5.204206869,54.37095024,50.07511212,-0.244255192,50.01594382,58.37678887
6,1,6.932305853,-1.266452237,60.11963163,52.74163027,-9.017416938,62.2483087,47.18902833,-4.302960298,62.70149053,47.99539737,0.176298961,58.39147026,55.69226763
7,1,6.022977066,-2.287918578,42.67572488,59.15271158,-10.15817955,45.70222879,52.47369811,-5.751448851,46.13594809,52.85817079,-0.671495627,42.27016024,61.32363002
8,1,8.500857786,5.249444054,29.53544908,69.21961057,-1.578416845,31.38751208,64.46056314,1.795469608,27.94021508,65.97258061,6.851698761,28.77333972,72.2222995
9,1,6.180244964,-6.316163696,44.1840576,73.49824536,-13.66830852,41.88839858,75.07414045,-14.05320111,45.45219045,69.68517535,-4.421400895,44.70443987,73.64502823
10,0,8.865285059,-3.007120938,19.54061548,82.83427651,-17.6474384,21.22687909,74.77690231,-6.042111956,22.07353439,74.57877975,0.408468859,21.65385646,85.61196633
11,0,4.881000462,-2.588469371,78.79482009,45.75430434,-4.149970463,79.42234434,48.77775958,-1.665952749,80.33932582,41.54744196,-3.322508225,78.84160049,45.93721405
12,0,5.821929383,-3.846493975,53.6263089,63.62059366,-10.59647676,52.06654953,65.18815087,-3.068832289,54.19313515,59.56836079,-2.301573278,51.86338976,65.9651786
13,1,9.467749521,3.511393197,58.73436031,54.391247,-5.468464438,62.12004762,43.98305035,8.232846769,60.46046049,55.39829589,5.616951366,59.04284212,56.32183002
14,1,4.531019068,-9.119016555,36.63991955,66.15529897,-19.590882,38.58676166,87.06923112,-14.59797668,40.13780057,61.69162276,-7.02539693,35.76500154,67.85204852
15,1,6.362102337,-4.666065654,21.26655524,65.66086672,-9.638652631,24.43757974,67.87498797,-5.623448662,23.24182164,60.35870465,-1.811779639,20.1487192,67.59327129
16,0,7.691314771,-7.471569076,56.85189594,61.51920791,-13.97896254,60.44884744,56.37224618,-10.2026502,59.39200684,56.69288083,-5.908528518,56.24310535,63.75759548
17,0,10.43887678,7.110518136,86.87406185,38.45202434,0.879758121,89.47029587,33.09110531,7.448388032,88.60953145,35.13925028,5.58021238,86.75461699,37.52785701
18,1,5.985114582,1.432670635,68.92381953,46.40813005,-9.20671815,69.73386055,36.35185823,-6.358681187,71.6428565,34.8896863,4.313610579,68.4641789,49.91302796
19,1,4.939457492,-1.237053854,66.69491664,42.94863323,-10.86527387,68.12896523,34.65187872,-7.083038492,69.31796264,34.60387639,1.168022223,66.12320938,46.06829417
20,0,6.538633349,1.256723007,67.53354742,46.49234808,-7.992611739,68.77000023,37.93386151,-4.858614337,70.18446285,36.6878397,3.715368925,67.02874705,49.42586778
21,1,7.573276123,0.261527516,73.98022306,43.32150058,-9.796133806,75.13128027,33.9416855,-7.201639482,76.81501859,32.20946054,2.861065528,73.56864345,46.54454664
22,1,5.444359259,-3.338195524,71.43387282,39.95847672,-12.4933904,72.8504121,31.58558003,-10.93783464,74.03972752,28.9402002,-0.714539892,70.92270454,43.26596212
23,0,4.770889583,-3.805052125,71.80170254,47.56327441,-5.087897549,72.66437604,51.08535104,-2.668921607,74.0815426,43.66461747,-4.555448558,71.88579223,47.74004589
24,1,10.32084426,0.702308647,7.116547584,93.67746869,-5.290986602,10.18190414,87.39506913,1.187623766,9.986148566,89.28903335,2.675927609,6.430577038,95.64785379
25,0,6.939120791,-3.100699808,55.05311552,43.65901186,-10.14126024,57.2592287,37.19707583,-5.371756221,56.74862469,36.98527994,-0.843856243,54.39357382,47.1291015
26,0,7.302971311,-10.98664944,74.0388051,16.80621719,-18.72846845,76.53203422,9.302743947,-10.73546788,75.12246725,13.88086593,-9.594952229,73.91239407,18.8408437
27,0,5.435459111,-13.82627258,83.36706443,24.16251945,-21.24899407,86.19923592,17.47015705,-19.4513415,84.50174142,16.22164824,-12.36013389,83.13106333,26.25668615
28,0,6.078206702,2.780317338,89.30577479,26.5427131,-3.633903243,92.91881512,20.76244814,4.265498537,89.97927841,24.04479032,1.247290027,88.85838055,25.42704228
29,0,6.077786558,-1.061451857,66.28372914,42.70802246,-7.230247495,69.86902821,38.09253117,-0.202310243,67.26471347,38.9833578,-2.374995001,61.89974678,45.58305777