"The energies of the ETMD final states after 1s ionization. The energies were calculated at the CAS-CI/cc-pVDZ level. The states were shifted so that the lowest-energy state corresponds to the LC-?PBE/aug-cc-pVTZ and aug-cc-pCVTZ value obtained in a polarizable continuum. The CAS-CI states are of a given multiplicity (singlet, triplet, quintet).",,,
,singlet,triplet,quintet
,40.41213569,43.53560716,43.37263549
,36.37771207,43.53234052,43.28257405
,36.30403542,43.5205459,43.10406919
,36.27623657,43.39106033,42.95482859
,36.2264232,43.33355593,42.12266189
,36.17329695,43.29783848,42.11097555
,36.09624519,43.28686347,42.02650088
,35.99566812,43.21079693,41.90965869
,35.91728187,43.19882791,38.88167505
,35.08837829,43.17991421,38.64057105
,35.06798555,43.13569747,38.58801576
,35.029621,43.09130861,38.5098774
,35.00989998,42.34614901,38.41339058
,34.99062474,42.3413201,38.29955677
,34.97183455,42.31750969,37.8311301
,34.92965216,42.30992754,37.77855505
,34.85487885,42.3068901,37.67224245
,32.16269268,42.29359357,37.66491946
,32.05275862,42.09760926,37.63291445
,32.03002526,42.04573898,37.5887556
,31.93660991,42.03064509,37.53671207
,31.88765013,41.97142818,37.51408648
,31.86537933,41.91138686,37.49475416
,31.836398,41.90580233,37.40478373
,31.77235671,39.10612847,37.3372059
,31.73692111,39.09302259,37.17135901
,31.67977385,39.06160805,36.47357835
,31.60983657,39.00560281,36.43362784
,31.54193218,38.9757364,36.38187486
,31.01710007,38.92546783,36.3155219
,30.98965559,38.90635869,36.29292031
,30.93738542,38.86532674,36.24259736
,30.90361374,38.83757787,34.06901793
,30.89524342,38.82293495,33.87914222
,30.86306903,38.79400571,33.71369077
,30.85431371,38.77056437,33.66245322
,30.84792027,38.72037748,33.31186756
,30.83881229,38.67101679,33.19174345
,30.82071835,38.64330791,33.17717113
,30.80719439,38.59882348,33.08444459
,30.80049307,38.56610802,33.04815422
,30.78616836,38.55351731,32.99577088
,30.7360671,38.10377961,32.96895468
,30.72980842,38.09087956,32.89143074
,30.72404433,38.06818662,32.88275719
,30.66883669,38.02096895,32.818808
,30.66266591,37.99692858,32.807842
,30.62757702,37.97916485,32.72606385
,30.57125109,37.97443373,32.68104262
,30.53210471,37.96526448,32.17584948
,30.49978128,37.94972615,32.15365475
,30.47179074,37.88313603,32.09847978
,30.37956232,37.87426348,32.07266074
,29.68486718,37.86230006,32.03818987
,29.65703227,37.85739522,31.95129099
,29.57925254,37.8261014,31.93870888
,29.54610629,37.80676663,31.91539883
,29.5414395,37.80287791,31.89475994
,29.53636805,37.80149674,31.88986347
,29.52191492,37.79097838,31.7567158
,29.51892106,37.7784642,31.66943818
,29.48973698,37.76000565,31.61299004
,29.47134069,37.75249973,31.55869491
,29.45665952,37.75205892,31.13824472
,29.42216806,37.74227967,31.1063216
,29.02941895,37.73305816,31.02089934
,28.30034562,37.68756631,30.92997067
,27.98821594,37.66323491,30.75263101
,27.77924427,37.61865471,30.69149507
,27.73818157,37.58759302,30.604478
,27.65615081,37.58510088,30.57096155
,27.5862988,37.57671988,30.39577548
,27.48993652,37.55303545,30.28439082
,27.42217413,37.54108421,30.18080132
,27.35021033,37.50780377,29.97015404
,27.29863304,37.48536632,29.76147718
,27.25930566,37.42125182,29.64721289
,27.17290195,37.39564618,29.49818778
,26.99214687,36.86088931,29.39182928
,26.80298324,36.83780371,29.30777553
,26.72086985,36.83110529,29.22719663
,26.68072848,36.71388884,28.93554396
,26.66166485,36.69092317,28.86831602
,26.63676354,36.68499868,28.6985587
,26.6294034,36.62081146,28.46230086
,26.57336346,36.5910244,28.44567205
,26.55511685,36.58678963,28.38139647
,26.54703535,36.54903233,28.27894706
,26.5334659,36.53042832,28.20687311
,26.52540191,36.51794767,28.19743656
,26.49305041,36.49599873,28.13991434
,26.45647524,36.4921682,28.00397796
,26.4241822,36.4806364,27.98352462
,26.40629832,36.32139324,27.85197416
,26.36894879,36.25776013,27.79604822
,26.36264201,36.25309631,27.6317135
,26.35560769,34.54462707,27.61153889
,26.29160055,34.53778629,27.58000915
,26.28805102,34.52639917,27.42870017
,26.26425724,34.42657951,27.29773715
,26.24606344,34.36966242,27.29096561
,26.20399475,34.3480631,27.2680935
,26.1971673,34.33441371,27.24408371
,26.11963384,34.31433842,27.20794213
,26.09125114,34.22315934,27.1128847
,25.99708939,34.19559304,27.06773444
,25.92761496,34.18104824,27.03198188
,25.87305065,34.13932827,26.98415632
,25.57969281,34.06162937,26.93547588
,25.55094057,34.04681438,26.89346974
,25.53748244,33.98420015,26.79956826
,25.52832526,33.9729932,26.67357006
,25.51921065,33.70301861,26.62482064
,25.507961,33.69391384,26.57420581
,25.48330331,33.66256097,26.5445988
,25.47428974,33.55361053,26.48725838
,25.41332823,33.51418742,26.43588577
,25.40369858,33.49268912,26.34026189
,25.39918282,33.47632792,26.32134194
,25.39307056,33.43864123,26.30342502
,25.35894753,33.42379183,26.27860448
,25.34861338,33.42196248,26.21617797
,25.33038151,33.41074067,26.09172077
,25.32736327,33.40118207,26.0838722
,25.31315384,33.39349696,26.00351297
,25.30920929,33.37921821,25.97616114
,25.29245635,33.37680851,25.95282832
,25.27451913,33.36640456,25.92498377
,25.24206633,33.35557525,25.91746224
,25.23428757,33.35099838,25.86366794
,25.15118459,33.34157647,25.81555134
,25.12643708,33.32005217,25.72778919
,25.10757231,33.31380253,25.67278152
,25.06478465,33.28316629,25.61038891
,25.03775283,33.28218063,25.55081087
,25.0266729,33.26746461,25.5274243
,25.02268931,33.26426183,25.50116494
,24.95958634,33.25236184,25.43548947
,24.84135409,33.22215315,25.41577701
,24.74948995,33.21651736,25.40221997
,24.63676463,33.20522003,25.34145408
,24.52595383,33.18704754,25.33249717
,24.37146204,33.16148223,25.29955416
,24.29385618,33.13932547,25.25367134
,24.25965675,33.12914019,25.21434765
,24.21569545,33.0987099,25.13304049
,24.14767018,33.06941993,25.09386461
,24.13843643,33.04083337,25.04094269
,24.13312497,32.99226118,25.0132688
,24.12533905,32.96327554,24.97615215
,24.1020341,32.86606368,24.95228159
,24.03813732,32.82350464,24.9340919
,24.01488377,44.69231258,24.89301129
,23.99249504,44.67379693,24.87639648
,44.69233569,40.51460716,43.93093549
,40.65791207,40.51134052,43.84087405
,40.58423542,40.4995459,43.66236919
,40.55643657,40.37006033,43.51312859
,40.5066232,40.31255593,42.68096189
,40.45349695,40.27683848,42.66927555
,40.37644519,40.26586347,42.58480088
,40.27586812,40.18979693,42.46795869
,40.19748187,40.17782791,39.43997505
,39.36857829,40.15891421,39.19887105
,39.34818555,40.11469747,39.14631576
,39.309821,40.07030861,39.0681774
,39.29009998,39.32514901,38.97169058
,39.27082474,39.3203201,38.85785677
,39.25203455,39.29650969,38.3894301
,39.20985216,39.28892754,38.33685505
,39.13507885,39.2858901,38.23054245
,36.44289268,39.27259357,38.22321946
,36.33295862,39.07660926,38.19121445
,36.31022526,39.02473898,38.1470556
,36.21680991,39.00964509,38.09501207
,36.16785013,38.95042818,38.07238648
,36.14557933,38.89038686,38.05305416
,36.116598,38.88480233,37.96308373
,36.05255671,36.08512847,37.8955059
,36.01712111,36.07202259,37.72965901
,35.95997385,36.04060805,37.03187835
,35.89003657,35.98460281,36.99192784
,35.82213218,35.9547364,36.94017486
,35.29730007,35.90446783,36.8738219
,35.26985559,35.88535869,36.85122031
,35.21758542,35.84432674,36.80089736
,35.18381374,35.81657787,34.62731793
,35.17544342,35.80193495,34.43744222
,35.14326903,35.77300571,34.27199077
,35.13451371,35.74956437,34.22075322
,35.12812027,35.69937748,33.87016756
,35.11901229,35.65001679,33.75004345
,35.10091835,35.62230791,33.73547113
,35.08739439,35.57782348,33.64274459
,35.08069307,35.54510802,33.60645422
,35.06636836,35.53251731,33.55407088
,35.0162671,35.08277961,33.52725468
,35.01000842,35.06987956,33.44973074
,35.00424433,35.04718662,33.44105719
,34.94903669,34.99996895,33.377108
,34.94286591,34.97592858,33.366142
,34.90777702,34.95816485,33.28436385
,34.85145109,34.95343373,33.23934262
,34.81230471,34.94426448,32.73414948
,34.77998128,34.92872615,32.71195475
,34.75199074,34.86213603,32.65677978
,34.65976232,34.85326348,32.63096074
,33.96506718,34.84130006,32.59648987
,33.93723227,34.83639522,32.50959099
,33.85945254,34.8051014,32.49700888
,33.82630629,34.78576663,32.47369883
,33.8216395,34.78187791,32.45305994
,33.81656805,34.78049674,32.44816347
,33.80211492,34.76997838,32.3150158
,33.79912106,34.7574642,32.22773818
,33.76993698,34.73900565,32.17129004
,33.75154069,34.73149973,32.11699491
,33.73685952,34.73105892,31.69654472
,33.70236806,34.72127967,31.6646216
,33.30961895,34.71205816,31.57919934
,32.58054562,34.66656631,31.48827067
,32.26841594,34.64223491,31.31093101
,32.05944427,34.59765471,31.24979507
,32.01838157,34.56659302,31.162778
,31.93635081,34.56410088,31.12926155
,31.8664988,34.55571988,30.95407548
,31.77013652,34.53203545,30.84269082
,31.70237413,34.52008421,30.73910132
,31.63041033,34.48680377,30.52845404
,31.57883304,34.46436632,30.31977718
,31.53950566,34.40025182,30.20551289
,31.45310195,34.37464618,30.05648778
,31.27234687,33.83988931,29.95012928
,31.08318324,33.81680371,29.86607553
,31.00106985,33.81010529,29.78549663
,30.96092848,33.69288884,29.49384396
,30.94186485,33.66992317,29.42661602
,30.91696354,33.66399868,29.2568587
,30.9096034,33.59981146,29.02060086
,30.85356346,33.5700244,29.00397205
,30.83531685,33.56578963,28.93969647
,30.82723535,33.52803233,28.83724706
,30.8136659,33.50942832,28.76517311
,30.80560191,33.49694767,28.75573656
,30.77325041,33.47499873,28.69821434
,30.73667524,33.4711682,28.56227796
,30.7043822,33.4596364,28.54182462
,30.68649832,33.30039324,28.41027416
,30.64914879,33.23676013,28.35434822
,30.64284201,33.23209631,28.1900135
,30.63580769,31.52362707,28.16983889
,30.57180055,31.51678629,28.13830915
,30.56825102,31.50539917,27.98700017
,30.54445724,31.40557951,27.85603715
,30.52626344,31.34866242,27.84926561
,30.48419475,31.3270631,27.8263935
,30.4773673,31.31341371,27.80238371
,30.39983384,31.29333842,27.76624213
,30.37145114,31.20215934,27.6711847
,30.27728939,31.17459304,27.62603444
,30.20781496,31.16004824,27.59028188
,30.15325065,31.11832827,27.54245632
,29.85989281,31.04062937,27.49377588
,29.83114057,31.02581438,27.45176974
,29.81768244,30.96320015,27.35786826
,29.80852526,30.9519932,27.23187006
,29.79941065,30.68201861,27.18312064
,29.788161,30.67291384,27.13250581
,29.76350331,30.64156097,27.1028988
,29.75448974,30.53261053,27.04555838
,29.69352823,30.49318742,26.99418577
,29.68389858,30.47168912,26.89856189
,29.67938282,30.45532792,26.87964194
,29.67327056,30.41764123,26.86172502
,29.63914753,30.40279183,26.83690448
,29.62881338,30.40096248,26.77447797
,29.61058151,30.38974067,26.65002077
,29.60756327,30.38018207,26.6421722
,29.59335384,30.37249696,26.56181297
,29.58940929,30.35821821,26.53446114
,29.57265635,30.35580851,26.51112832
,29.55471913,30.34540456,26.48328377
,29.52226633,30.33457525,26.47576224
,29.51448757,30.32999838,26.42196794
,29.43138459,30.32057647,26.37385134
,29.40663708,30.29905217,26.28608919
,29.38777231,30.29280253,26.23108152
,29.34498465,30.26216629,26.16868891
,29.31795283,30.26118063,26.10911087
,29.3068729,30.24646461,26.0857243
,29.30288931,30.24326183,26.05946494
,29.23978634,30.23136184,25.99378947
,29.12155409,30.20115315,25.97407701
,29.02968995,30.19551736,25.96051997
,28.91696463,30.18422003,25.89975408
,28.80615383,30.16604754,25.89079717
,28.65166204,30.14048223,25.85785416
,28.57405618,30.11832547,25.81197134
,28.53985675,30.10814019,25.77264765
,28.49589545,30.0777099,25.69134049
,28.42787018,30.04841993,25.65216461
,28.41863643,30.01983337,25.59924269
,28.41332497,29.97126118,25.5715688
,28.40553905,29.94227554,25.53445215
,28.3822341,29.84506368,25.51058159
,28.31833732,29.80250464,25.4923919
,28.29508377,44.30701258,25.45131129
,28.27269504,44.28849693,25.43469648
,40.03713569,40.12930716,44.29933549
,36.00271207,40.12604052,44.20927405
,35.92903542,40.1142459,44.03076919
,35.90123657,39.98476033,43.88152859
,35.8514232,39.92725593,43.04936189
,35.79829695,39.89153848,43.03767555
,35.72124519,39.88056347,42.95320088
,35.62066812,39.80449693,42.83635869
,35.54228187,39.79252791,39.80837505
,34.71337829,39.77361421,39.56727105
,34.69298555,39.72939747,39.51471576
,34.654621,39.68500861,39.4365774
,34.63489998,38.93984901,39.34009058
,34.61562474,38.9350201,39.22625677
,34.59683455,38.91120969,38.7578301
,34.55465216,38.90362754,38.70525505
,34.47987885,38.9005901,38.59894245
,31.78769268,38.88729357,38.59161946
,31.67775862,38.69130926,38.55961445
,31.65502526,38.63943898,38.5154556
,31.56160991,38.62434509,38.46341207
,31.51265013,38.56512818,38.44078648
,31.49037933,38.50508686,38.42145416
,31.461398,38.49950233,38.33148373
,31.39735671,35.69982847,38.2639059
,31.36192111,35.68672259,38.09805901
,31.30477385,35.65530805,37.40027835
,31.23483657,35.59930281,37.36032784
,31.16693218,35.5694364,37.30857486
,30.64210007,35.51916783,37.2422219
,30.61465559,35.50005869,37.21962031
,30.56238542,35.45902674,37.16929736
,30.52861374,35.43127787,34.99571793
,30.52024342,35.41663495,34.80584222
,30.48806903,35.38770571,34.64039077
,30.47931371,35.36426437,34.58915322
,30.47292027,35.31407748,34.23856756
,30.46381229,35.26471679,34.11844345
,30.44571835,35.23700791,34.10387113
,30.43219439,35.19252348,34.01114459
,30.42549307,35.15980802,33.97485422
,30.41116836,35.14721731,33.92247088
,30.3610671,34.69747961,33.89565468
,30.35480842,34.68457956,33.81813074
,30.34904433,34.66188662,33.80945719
,30.29383669,34.61466895,33.745508
,30.28766591,34.59062858,33.734542
,30.25257702,34.57286485,33.65276385
,30.19625109,34.56813373,33.60774262
,30.15710471,34.55896448,33.10254948
,30.12478128,34.54342615,33.08035475
,30.09679074,34.47683603,33.02517978
,30.00456232,34.46796348,32.99936074
,29.30986718,34.45600006,32.96488987
,29.28203227,34.45109522,32.87799099
,29.20425254,34.4198014,32.86540888
,29.17110629,34.40046663,32.84209883
,29.1664395,34.39657791,32.82145994
,29.16136805,34.39519674,32.81656347
,29.14691492,34.38467838,32.6834158
,29.14392106,34.3721642,32.59613818
,29.11473698,34.35370565,32.53969004
,29.09634069,34.34619973,32.48539491
,29.08165952,34.34575892,32.06494472
,29.04716806,34.33597967,32.0330216
,28.65441895,34.32675816,31.94759934
,27.92534562,34.28126631,31.85667067
,27.61321594,34.25693491,31.67933101
,27.40424427,34.21235471,31.61819507
,27.36318157,34.18129302,31.531178
,27.28115081,34.17880088,31.49766155
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