44
Structure (TFAH)SbV(TFA)5 MN15/def2SVP
Sb      -0.127031000     -0.141563000     -0.295132000
O        1.050461000     -0.343810000      1.325671000
O        1.230311000      1.855733000      1.799293000
C        1.525867000      0.699854000      1.965915000
F        4.626605000     -2.251985000     -1.340761000
F        3.035466000     -2.603511000     -2.753683000
F        2.924099000     -3.450740000     -0.775866000
C        3.319305000     -2.390587000     -1.473037000
C        2.591433000     -1.130915000     -0.961657000
O        3.179027000     -0.200712000     -0.479147000
O        1.294568000     -1.275332000     -1.152945000
F       -2.566618000      2.130670000     -3.544513000
F       -3.947092000      0.578368000     -2.964954000
F       -2.465753000      0.191327000     -4.483813000
C       -2.710486000      0.827357000     -3.357961000
C       -1.723823000      0.382258000     -2.266869000
O       -1.899208000      0.806498000     -1.080216000
O       -0.749810000     -0.347749000     -2.498789000
C        2.547841000      0.249323000      3.028822000
F        3.071560000      1.302673000      3.628909000
F        1.943458000     -0.509199000      3.936971000
F        3.516882000     -0.458039000      2.465251000
O       -0.311109000      3.322569000     -0.337319000
C        0.661404000      2.752235000     -0.774876000
C        1.925199000      3.529545000     -1.198544000
F        2.202708000      3.283237000     -2.471463000
F        1.742601000      4.825409000     -1.034995000
F        2.945227000      3.129900000     -0.452628000
O        0.844444000      1.477276000     -0.970012000
C       -1.932748000     -3.948373000      0.381380000
C       -0.806844000     -2.894716000      0.435085000
F       -2.958922000     -3.555838000      1.126741000
F       -1.488594000     -5.105970000      0.831781000
F       -2.353958000     -4.099306000     -0.868362000
O        0.291645000     -3.129109000      0.845357000
O       -1.273357000     -1.738273000     -0.032095000
O       -2.175814000      2.664044000      1.260583000
C       -2.072718000      1.502341000      1.749668000
O       -1.323977000      0.576520000      1.401403000
C       -2.983989000      1.199708000      2.955587000
H       -1.488958000      2.877900000      0.531437000
F       -3.834973000      2.183042000      3.169053000
F       -2.224953000      1.033120000      4.028300000
F       -3.649134000      0.080440000      2.722359000

15
Structure Toluene MN15/def2SVP
C       -1.200707000      1.206103000      0.002071000
C        0.195740000      1.203542000     -0.009569000
C        0.916506000      0.000340000     -0.011499000
C        0.196172000     -1.203285000     -0.009572000
C       -1.200130000     -1.206417000      0.002069000
C       -1.905067000     -0.000248000      0.008911000
H       -1.741722000      2.155317000      0.002112000
H        0.741330000      2.151468000     -0.019517000
H        0.742167000     -2.150990000     -0.019504000
H       -1.740823000     -2.155817000      0.002114000
H       -2.997306000     -0.000518000      0.015404000
C        2.420632000      0.000151000      0.008980000
H        2.799035000     -0.014354000      1.044092000
H        2.829242000     -0.885362000     -0.498715000
H        2.829208000      0.899144000     -0.474337000

59
Structure 1 MN15/def2SVP
Sb       0.678102000      0.263287000     -0.330578000
O       -1.083497000     -0.684936000      0.003702000
O       -0.559183000     -2.208480000      1.596713000
C       -1.256626000     -1.771493000      0.719178000
F        5.578909000      1.071488000     -2.047448000
F        5.183398000      1.149581000      0.071105000
F        4.587193000      2.787719000     -1.196254000
C        4.715978000      1.467221000     -1.128245000
C        3.350096000      0.792533000     -1.356116000
O        3.161337000     -0.004034000     -2.243494000
O        2.472246000      1.203320000     -0.475063000
F        2.564399000     -3.919162000     -1.331846000
F        1.627510000     -4.113163000      0.598943000
F        3.777871000     -4.020563000      0.450103000
C        2.645937000     -3.562047000     -0.051152000
C        2.583402000     -2.026576000      0.062921000
O        3.471747000     -1.374810000      0.542905000
O        1.455175000     -1.603073000     -0.462338000
C       -2.516089000     -2.544603000      0.270638000
F       -3.412204000     -1.755461000     -0.320771000
F       -2.148484000     -3.472310000     -0.614867000
F       -3.083680000     -3.141694000      1.300137000
O       -0.779167000      0.597226000      2.673934000
C        0.365245000      0.209874000      2.640431000
C        1.078871000     -0.300904000      3.908065000
F        1.530571000     -1.531548000      3.698219000
F        2.110960000      0.482675000      4.200228000
F        0.246845000     -0.314909000      4.934775000
O        1.175872000      0.142034000      1.623001000
C       -0.399997000      4.379089000      0.273346000
C        0.097709000      3.135104000     -0.489662000
F        0.253204000      4.492179000      1.423933000
F       -1.696600000      4.271547000      0.534740000
F       -0.195159000      5.467569000     -0.447286000
O        0.616297000      3.208313000     -1.576156000
O       -0.126845000      2.046438000      0.204821000
C       -2.176675000     -1.276395000     -3.099267000
C       -2.335438000      0.101285000     -2.801657000
C       -1.244409000      0.883292000     -2.531619000
C        0.091284000      0.311778000     -2.512354000
C        0.232489000     -1.078103000     -2.913787000
C       -0.876983000     -1.846417000     -3.156098000
H       -3.337260000      0.531707000     -2.778684000
H       -1.372647000      1.946522000     -2.321811000
H        0.897105000      0.994738000     -2.826323000
H        1.237576000     -1.498159000     -2.980137000
H       -0.771614000     -2.901203000     -3.416225000
C       -3.368771000     -2.109943000     -3.388037000
H       -4.271249000     -1.699174000     -2.917656000
H       -3.530174000     -2.103828000     -4.481492000
H       -3.213250000     -3.154990000     -3.090196000
O       -3.273122000      0.409749000      1.629441000
C       -3.695366000      0.955996000      0.518270000
O       -3.116128000      1.733945000     -0.198123000
C       -5.136330000      0.532480000      0.167420000
H       -2.343670000      0.676875000      1.860401000
F       -5.197186000      0.185782000     -1.118553000
F       -5.568643000     -0.480705000      0.899397000
F       -5.950219000      1.567791000      0.350245000

59
Structure 2 MN15/def2SVP
Sb       0.324669000      0.527791000      0.122911000
O        2.005611000      0.746015000     -1.004625000
O        1.974576000     -1.029074000     -2.403931000
C        2.506542000     -0.075030000     -1.887534000
F       -5.503583000     -0.539407000     -1.517842000
F       -5.048066000      0.018313000      0.514879000
F       -5.639243000     -2.001617000      0.059511000
C       -4.952800000     -0.952693000     -0.383429000
C       -3.474922000     -1.353268000     -0.567113000
O       -3.183002000     -1.619700000     -1.808060000
O       -2.738799000     -1.425528000      0.390580000
F        1.329702000      5.667791000      0.378436000
F        2.211141000      4.419176000      1.900058000
F        0.092994000      4.815543000      1.926212000
C        1.141024000      4.602362000      1.136194000
C        0.886533000      3.360053000      0.261001000
O        0.787203000      3.421122000     -0.937302000
O        0.786036000      2.285168000      1.012351000
C        3.933140000      0.330139000     -2.322127000
F        4.674392000     -0.759445000     -2.466189000
F        3.865141000      0.951459000     -3.495856000
F        4.517342000      1.135490000     -1.450554000
O       -0.681584000     -1.700578000      2.699924000
C       -1.278530000     -0.661146000      2.465450000
C       -2.621235000     -0.420272000      3.189002000
F       -3.327153000     -1.537047000      3.231674000
F       -2.361048000     -0.039317000      4.438667000
F       -3.332408000      0.527434000      2.601590000
O       -0.909263000      0.335666000      1.740135000
C        1.228175000     -3.551402000     -0.799410000
C        0.216782000     -2.393620000     -0.959713000
F        2.440539000     -3.088173000     -0.498135000
F        1.303366000     -4.267683000     -1.903762000
F        0.829258000     -4.332557000      0.201579000
O       -0.648214000     -2.445323000     -1.802796000
O        0.419723000     -1.502307000     -0.036255000
C       -3.292106000      1.558529000     -2.962376000
C       -2.085614000      1.023626000     -3.432936000
C       -1.035417000      0.734936000     -2.559834000
C       -1.214501000      1.000003000     -1.204046000
C       -2.393508000      1.550777000     -0.693782000
C       -3.426443000      1.820854000     -1.587866000
H       -1.967513000      0.814956000     -4.498748000
H       -0.112715000      0.287565000     -2.937926000
H       -2.219561000     -1.882022000     -1.879475000
H       -2.524937000      1.729547000      0.375608000
H       -4.365163000      2.233374000     -1.209244000
C       -4.443968000      1.810726000     -3.888554000
H       -5.236555000      1.067912000     -3.706016000
H       -4.884066000      2.803234000     -3.714981000
H       -4.141225000      1.735166000     -4.941093000
O        1.752652000     -2.158407000      2.311759000
C        2.359113000     -1.166391000      1.828916000
O        1.883410000     -0.057928000      1.501854000
C        3.877426000     -1.326356000      1.621015000
H        0.720041000     -1.999114000      2.423150000
F        4.263389000     -2.567878000      1.826679000
F        4.525212000     -0.516053000      2.440495000
F        4.159987000     -0.980687000      0.367452000

59
Structure 2# MN15/def2SVP
Sb      -0.460250000      0.178741000      0.554344000
O       -2.143237000      1.238017000      1.393051000
O       -1.232632000      3.128800000      0.595294000
C       -2.175726000      2.458194000      0.995894000
F       -4.790063000     -0.603078000     -2.698451000
F       -4.525478000      1.526802000     -2.511453000
F       -4.589994000      0.290808000     -0.743463000
C       -4.185093000      0.348470000     -2.008906000
C       -2.654465000      0.196940000     -2.020135000
O       -1.987989000      1.003821000     -1.389692000
O       -2.226343000     -0.819391000     -2.689204000
C       -3.577224000      3.098877000      0.977156000
F       -4.004217000      3.158416000     -0.283700000
F       -4.454252000      2.406100000      1.686813000
F       -3.521896000      4.337527000      1.452760000
O        0.757615000     -1.675279000      0.241571000
C        0.907843000     -1.692427000     -1.017018000
C        1.949784000     -2.683748000     -1.567721000
F        2.536088000     -2.184415000     -2.646375000
F        2.880451000     -2.951589000     -0.662158000
F        1.343736000     -3.820000000     -1.902925000
O        0.281658000     -0.978829000     -1.811229000
C        1.281593000     -1.023544000      4.272462000
C        0.994624000     -0.377331000      2.905357000
F        0.968995000     -2.313236000      4.229271000
F        0.545969000     -0.443414000      5.212692000
F        2.559120000     -0.898913000      4.586332000
O        1.878176000      0.149504000      2.247908000
O       -0.239401000     -0.463381000      2.548205000
C        3.165927000      3.304125000     -1.315572000
C        2.964976000      3.284397000      0.075080000
C        1.782048000      2.787255000      0.656855000
C        0.963608000      2.338807000     -0.322418000
C        0.932171000      2.315649000     -1.670721000
C        2.152876000      2.833957000     -2.161794000
H        3.731885000      3.667993000      0.753780000
H        1.594998000      2.771838000      1.730516000
H        0.144716000      1.913147000     -2.309307000
H        2.290711000      2.832068000     -3.246416000
C        4.460656000      3.818594000     -1.877500000
H        4.506088000      3.675868000     -2.964545000
H        4.579640000      4.890907000     -1.662031000
H        5.312538000      3.295822000     -1.419024000
O        4.267751000      0.239267000      0.973468000
C        3.894306000      0.129608000     -0.270984000
O        2.768646000      0.018258000     -0.695643000
C        5.075553000      0.099425000     -1.257176000
H        3.472397000      0.197481000      1.571243000
F        5.414995000     -1.166201000     -1.490563000
F        6.136403000      0.742553000     -0.788234000
F        4.711784000      0.649847000     -2.407696000
H       -1.244246000     -0.942463000     -2.541474000
O       -1.569781000     -2.938530000      1.616196000
O       -1.946197000     -1.182385000      0.231955000
C       -2.016364000     -2.429916000      0.620710000
C       -2.749646000     -3.267662000     -0.445216000
F       -1.906771000     -3.494228000     -1.455998000
F       -3.135241000     -4.431359000      0.049554000
F       -3.812606000     -2.629557000     -0.925231000

66
Structure 3 MN15/def2SVP
Sb       0.869541000     -0.187087000      0.260499000
O        4.038194000     -1.244266000      0.311561000
O        2.093836000     -1.285764000      1.468013000
C        3.346941000     -1.580231000      1.239587000
F       -3.127170000      3.074949000     -2.296233000
F       -1.478506000      4.014639000     -1.268885000
F       -2.906547000      2.848103000     -0.158441000
C       -2.261685000      2.935514000     -1.311092000
C       -1.345913000      1.716817000     -1.509254000
O       -1.096160000      1.429295000     -2.730016000
O       -0.856520000      1.208698000     -0.504733000
F       -1.342904000      2.701762000      4.324076000
F        0.419898000      3.340511000      3.258273000
F        0.525123000      1.663881000      4.609181000
C       -0.244954000      2.280383000      3.720069000
C       -0.583750000      1.339716000      2.544143000
O       -1.740100000      1.192888000      2.206126000
O        0.493627000      0.830713000      2.048069000
C        3.895609000     -2.468916000      2.373683000
F        3.181880000     -3.586809000      2.469886000
F        5.158488000     -2.787888000      2.145331000
F        3.819698000     -1.826308000      3.535796000
C        2.349935000     -2.069812000     -3.483166000
C        1.447052000     -1.182297000     -2.601886000
F        2.136694000     -3.352330000     -3.216146000
F        3.626810000     -1.794938000     -3.219306000
F        2.126426000     -1.855498000     -4.768089000
O        0.723237000     -0.348499000     -3.134734000
O        1.590739000     -1.430016000     -1.359397000
C        3.452852000      3.629036000     -1.432006000
C        3.815485000      2.320534000     -1.783119000
C        3.113958000      1.217223000     -1.300541000
C        2.027085000      1.428839000     -0.447350000
C        1.640455000      2.721624000     -0.077847000
C        2.356854000      3.808680000     -0.575910000
H        4.665624000      2.157450000     -2.450121000
H        3.437023000      0.212639000     -1.571558000
H       -0.387585000      0.702709000     -2.826909000
H        0.789051000      2.900335000      0.580359000
H        2.053771000      4.819741000     -0.293299000
C        4.234706000      4.801884000     -1.946867000
H        5.185604000      4.898649000     -1.399356000
H        4.485983000      4.676054000     -3.009642000
H        3.679639000      5.741189000     -1.822529000
C       -0.745416000     -1.509088000      0.415927000
C       -1.112192000     -1.994098000      1.672198000
C       -1.414478000     -1.895482000     -0.745377000
C       -2.182294000     -2.884636000      1.756021000
H       -0.578881000     -1.683057000      2.574717000
C       -2.475462000     -2.794009000     -0.638698000
H       -1.143784000     -1.487355000     -1.723625000
C       -2.877678000     -3.296961000      0.608570000
H       -2.488297000     -3.263505000      2.734296000
H       -3.012501000     -3.096532000     -1.540830000
C       -4.019856000     -4.266317000      0.706282000
H       -3.648083000     -5.303191000      0.683389000
H       -4.573653000     -4.135207000      1.646074000
H       -4.716531000     -4.143583000     -0.134474000
O       -3.674923000     -0.001547000      0.866923000
C       -4.069452000     -0.079339000     -0.368671000
O       -3.573696000      0.399166000     -1.363682000
C       -5.386975000     -0.873456000     -0.495813000
H       -2.828000000      0.495881000      1.040209000
F       -5.317813000     -1.694304000     -1.539065000
F       -6.389099000     -0.024065000     -0.702975000
F       -5.657064000     -1.587235000      0.587659000

66
Structure 3# MN15/def2SVP
Sb       0.525884000     -0.085273000      0.111999000
O       -0.364975000     -0.564410000      2.096333000
O        1.550682000     -1.699668000      2.367797000
C        0.512373000     -1.145416000      2.792241000
F        0.366749000      5.559388000      0.913841000
F       -0.981820000      4.121310000      1.790817000
F       -1.094405000      4.562090000     -0.318142000
C       -0.271700000      4.412326000      0.715349000
C        0.731472000      3.283458000      0.414697000
O        0.863166000      2.340839000      1.175457000
O        1.336406000      3.472059000     -0.714579000
C        0.343402000     -1.080552000      4.320886000
F        1.098834000     -0.085572000      4.785272000
F       -0.914467000     -0.851500000      4.659557000
F        0.748018000     -2.209298000      4.883786000
C       -1.252246000     -3.886369000     -1.099387000
C       -0.764729000     -2.427372000     -1.219014000
F       -1.417365000     -4.247486000      0.164130000
F       -0.352839000     -4.698988000     -1.652313000
F       -2.402362000     -4.036712000     -1.743289000
O       -1.095825000     -1.757612000     -2.182307000
O        0.003362000     -2.078014000     -0.244712000
C        5.361670000     -0.380579000      0.482814000
C        4.637863000     -1.445672000     -0.077082000
C        3.299414000     -1.684726000      0.252235000
C        2.736397000     -0.768749000      1.119056000
C        3.380207000      0.256670000      1.776262000
C        4.722106000      0.442873000      1.419894000
H        5.122153000     -2.112631000     -0.795445000
H        2.729549000     -2.506451000     -0.186000000
H        2.871089000      0.908950000      2.488402000
H        5.273065000      1.264648000      1.884573000
C        6.781440000     -0.127859000      0.063487000
H        7.374347000     -1.053814000      0.078633000
H        6.809024000      0.257716000     -0.967999000
H        7.266194000      0.610943000      0.715336000
C       -1.214333000      0.942046000     -0.551536000
C       -1.290254000      1.382745000     -1.875767000
C       -2.199109000      1.298819000      0.381039000
C       -2.387220000      2.148717000     -2.278139000
H       -0.516110000      1.116481000     -2.599099000
C       -3.288877000      2.055367000     -0.043434000
H       -2.134620000      0.975934000      1.422394000
C       -3.403732000      2.486669000     -1.376163000
H       -2.457046000      2.483818000     -3.316098000
H       -4.073561000      2.314230000      0.672640000
C       -4.596677000      3.288998000     -1.804980000
H       -4.665903000      4.224079000     -1.228541000
H       -4.551179000      3.541029000     -2.872696000
H       -5.523466000      2.725723000     -1.617138000
O       -3.675345000     -0.926065000     -1.835062000
C       -3.813057000     -1.214675000     -0.568680000
O       -3.037660000     -1.810634000      0.143633000
C       -5.167409000     -0.747441000      0.000677000
H       -2.789301000     -1.237376000     -2.162757000
F       -4.996755000     -0.289383000      1.234466000
F       -5.726274000      0.202772000     -0.736866000
F       -6.000421000     -1.783158000      0.052978000
F        4.755289000      0.298409000     -2.798103000
F        3.143933000      0.318571000     -4.230988000
F        3.514972000     -1.447500000     -3.054669000
C        3.518758000     -0.119510000     -3.032010000
C        2.546367000      0.416510000     -1.959339000
O        1.453562000     -0.238751000     -1.882694000
O        2.876211000      1.398182000     -1.295470000
H        1.966442000      2.714070000     -0.928276000

8
Structure TFAH MN15/def2SVP
O       -1.478870000      1.223507000     -0.001102000
O       -1.506087000     -1.035983000     -0.001403000
C       -0.934888000      0.151864000     -0.002840000
C        0.595926000     -0.001873000     -0.000829000
F        0.990290000     -0.636125000      1.099340000
F        0.990635000     -0.711154000     -1.053482000
F        1.173854000      1.185382000     -0.041588000
H       -2.479578000     -0.943052000      0.003624000

44
Structure [(TFAH)SbV(TFA)5]•-  MN15/def2SVP
Sb       0.170078000     -0.080008000     -0.125206000
O       -2.602754000     -0.113263000     -0.628068000
O       -0.952553000      0.771567000     -1.843391000
C       -2.180059000      0.528098000     -1.582311000
F       -0.114629000      5.311036000     -0.181666000
F        1.429059000      4.310584000     -1.305606000
F        1.582441000      4.458548000      0.838593000
C        0.735154000      4.296241000     -0.173494000
C       -0.012684000      2.953759000     -0.021632000
O       -1.230889000      2.958121000      0.085800000
O        0.796235000      1.961665000     -0.026694000
F       -1.676560000     -4.530524000     -1.440750000
F       -2.685853000     -3.849915000      0.339096000
F       -0.769679000     -4.824128000      0.492184000
C       -1.500268000     -3.996230000     -0.243711000
C       -0.810759000     -2.622561000     -0.343797000
O       -0.512140000     -2.089390000      0.765308000
O       -0.609361000     -2.100426000     -1.445031000
C       -3.164647000      1.191309000     -2.565185000
F       -3.230099000      2.493151000     -2.289224000
F       -2.761848000      1.049525000     -3.820750000
F       -4.376844000      0.674332000     -2.443570000
O        3.500057000      0.449712000      0.503963000
C        2.815691000      0.077475000      1.429166000
C        3.415372000     -0.062787000      2.844927000
F        4.697259000      0.271200000      2.849462000
F        2.769830000      0.728335000      3.699519000
F        3.303068000     -1.315875000      3.276980000
O        1.562413000     -0.259009000      1.443667000
C        3.544766000     -1.276549000     -2.484999000
C        2.397147000     -1.276114000     -1.458871000
F        4.306371000     -2.347827000     -2.329832000
F        4.295917000     -0.191879000     -2.341784000
F        3.049780000     -1.281501000     -3.719985000
O        2.248871000     -2.177193000     -0.662120000
O        1.647445000     -0.221606000     -1.576355000
O       -2.978976000      1.688106000      1.538932000
C       -2.309367000      0.689252000      1.996608000
O       -1.105153000      0.495726000      1.875886000
C       -3.149389000     -0.361942000      2.740860000
H       -2.369750000      2.245921000      0.956010000
F       -3.288146000     -1.425040000      1.957376000
F       -4.349725000      0.099188000      3.054519000
F       -2.524290000     -0.731133000      3.848656000

15
Structure C7H8•+ MN15/def2SVP
C        1.918074000      0.954464000     -0.038589000
C        3.196561000      0.823443000     -0.695260000
C        3.970442000     -0.286782000     -0.484418000
C        3.499727000     -1.306377000      0.385013000
C        2.238048000     -1.197949000      1.040352000
C        1.460723000     -0.088798000      0.832254000
H        3.525901000      1.628333000     -1.355500000
H        4.939124000     -0.399685000     -0.972155000
H        4.114055000     -2.192436000      0.555921000
H        1.906860000     -2.000745000      1.700161000
H        0.490869000      0.025771000      1.319439000
C        1.109293000      2.157053000     -0.274603000
H        1.703592000      3.053848000     -0.019190000
H        0.917805000      2.258810000     -1.359367000
H        0.164205000      2.156544000      0.278341000

14
Structure C7H7• MN15/def2SVP
C                  1.90233100    0.00000000    0.00950300
C                  1.27249000    1.22482100    0.00332300
C                 -0.13047200    1.20899500   -0.00900100
C                 -0.84390000    0.00000000   -0.01140500
C                 -0.13047200   -1.20899500   -0.00900100
C                  1.27249000   -1.22482100    0.00332300
H                  1.82074300    2.17068900    0.00225400
H                 -0.68059000    2.15474300   -0.01937900
H                 -0.68059000   -2.15474200   -0.01937900
H                  1.82074200   -2.17069000    0.00225400
C                 -2.34859200    0.00000000    0.00806400
H                 -2.75692700    0.89175400   -0.48838000
H                 -2.75692700   -0.89174400   -0.48839700
H                 -2.72970300   -0.00001000    1.04219900

37
Structure [(TFAH)SbIV(TFA)4]• MN15/def2SVP
Sb      -0.477762000      0.050575000     -0.107467000
O        1.432576000      1.233854000     -0.806313000
O        2.762135000     -0.055932000     -2.106590000
C        2.499622000      0.937083000     -1.345349000
F        1.060240000     -4.073238000     -2.583173000
F       -0.369353000     -4.685615000     -1.088994000
F        1.647719000     -4.186638000     -0.511453000
C        0.655676000     -3.887899000     -1.340324000
C        0.256606000     -2.415206000     -1.110318000
O        0.577832000     -1.544561000     -1.932062000
O       -0.361135000     -2.177714000     -0.032177000
F       -0.846219000      4.765612000     -0.000577000
F       -2.791210000      4.101087000      0.650930000
F       -2.388357000      4.358945000     -1.451300000
C       -1.872633000      3.984006000     -0.296592000
C       -1.400457000      2.518026000     -0.360965000
O       -0.778500000      2.075984000      0.652980000
O       -1.635205000      1.813567000     -1.353492000
C        3.704686000      1.844555000     -1.032989000
F        4.064300000      1.612668000      0.224530000
F        4.724096000      1.595750000     -1.831415000
F        3.350725000      3.112712000     -1.149684000
O        2.233468000     -1.124657000      0.552737000
C        1.749765000     -0.650507000      1.557454000
C        2.526689000     -0.614936000      2.887636000
F        3.535964000     -1.466925000      2.847591000
F        3.006906000      0.610141000      3.076443000
F        1.737784000     -0.922313000      3.906754000
O        0.580218000     -0.081461000      1.652191000
C       -4.437126000     -1.179526000      0.570951000
C       -3.040892000     -0.797678000      0.045975000
F       -5.033781000     -0.105946000      1.071191000
F       -4.320832000     -2.087363000      1.530151000
F       -5.176884000     -1.671564000     -0.404926000
O       -2.260027000     -0.288339000      0.945260000
O       -2.712576000     -0.966798000     -1.116723000
H        1.994100000     -0.694206000     -2.193153000

59
Structure [(TFAH)SbV(H)(TFA)5]- + C7H7+ MN15/def2SVP
Sb       0.759224000     -0.140831000      0.192078000
O        0.277134000      1.289501000      1.567147000
O       -0.636573000      0.477841000     -1.146965000
O        1.040369000     -1.889307000     -0.843455000
O       -0.660902000     -1.244682000      1.149162000
O        1.954140000     -0.965959000      1.632763000
C        6.241737000      3.856711000     -3.159991000
C        0.008264000      2.513953000      1.202848000
O        0.168609000      3.009251000      0.113291000
C       -0.588618000      3.308331000      2.381363000
F       -1.757352000      2.779593000      2.731472000
F        0.222993000      3.258992000      3.431660000
F       -0.775282000      4.571886000      2.041206000
O       -2.328522000      0.273821000      1.181360000
C       -1.863926000     -0.824527000      1.404984000
C       -2.708519000     -1.941125000      2.051977000
F       -3.893079000     -1.470417000      2.411601000
F       -2.092101000     -2.415119000      3.127793000
F       -2.875392000     -2.936930000      1.191977000
C       -1.613164000     -0.248603000     -1.639288000
O       -1.790845000     -1.433661000     -1.526611000
C       -2.592575000      0.656046000     -2.414915000
F       -3.187067000      1.492476000     -1.561982000
F       -1.950915000      1.378439000     -3.323561000
F       -3.522233000     -0.066468000     -3.016210000
C        3.141604000     -0.442644000      1.758259000
O        3.447641000      0.710519000      1.536719000
C        4.218161000     -1.441353000      2.229710000
F        4.505504000     -1.226182000      3.509220000
F        3.826815000     -2.696820000      2.086032000
F        5.323331000     -1.252302000      1.516062000
C        2.261795000     -2.291863000     -1.062367000
O        3.287450000     -1.748652000     -0.718489000
C        2.273608000     -3.608019000     -1.864191000
F        1.683666000     -3.427363000     -3.041177000
F        1.611107000     -4.551975000     -1.205321000
F        3.515112000     -4.015050000     -2.064790000
O       -4.921649000      0.824484000      0.737039000
C       -5.176530000     -0.090132000     -0.164256000
O       -4.546082000     -1.092385000     -0.395331000
C       -6.419091000      0.285716000     -0.988935000
H       -4.026167000      0.647898000      1.137250000
F       -7.447008000      0.574820000     -0.197976000
F       -6.153129000      1.357592000     -1.733275000
F       -6.759073000     -0.710664000     -1.788943000
H        6.172923000      4.930562000     -2.943666000
H        7.275652000      3.523082000     -3.002594000
C        5.285047000      3.070990000     -2.311107000
C        5.563857000      1.736361000     -1.978578000
C        4.096796000      3.658804000     -1.853684000
C        4.691941000      0.944948000     -1.190361000
H        6.493718000      1.257522000     -2.298356000
C        3.150993000      2.958910000     -1.060762000
H        3.843233000      4.692028000     -2.107368000
C        3.629692000      1.716766000     -0.922590000
H        4.897372000     -0.077875000     -0.875507000
H        2.205535000      3.377004000     -0.709175000
H        1.997171000      0.715376000     -0.596799000
H        6.004484000      3.714430000     -4.225657000

14
Structure C7H7+ MN15/def2SVP
C                  1.67730700    0.00000000    0.01147100
C                  1.31258800    1.27582900    0.00213600
C                 -0.11145200    1.20950500   -0.00873800
C                 -0.82181900    0.00000100   -0.01122400
C                 -0.11145300   -1.20950500   -0.00873800
C                  1.31258700   -1.27583000    0.00213600
H                  1.89121500    2.20005400    0.00126500
H                 -0.62780800    2.17402400   -0.01664100
H                 -0.62781000   -2.17402300   -0.01664100
H                  1.89121300   -2.20005500    0.00126400
C                 -2.32287000    0.00000000    0.00683600
H                 -2.72394700    0.89315600   -0.48871500
H                 -2.72394700   -0.89314000   -0.48874200
H                 -2.68824100   -0.00001600    1.04493900

59
Structure meta-1# MN15/def2SVP
Sb      -0.720589000      0.415501000      0.182610000
O        1.206015000      0.677732000     -0.430554000
O        1.336771000      2.897713000     -0.056886000
C        1.725172000      1.871138000     -0.560224000
F       -4.310198000     -2.157855000      0.894672000
F       -5.555305000     -1.211344000     -0.591694000
F       -5.541030000     -0.473642000      1.434003000
C       -4.796403000     -1.004110000      0.470179000
C       -3.651888000     -0.034688000      0.113750000
O       -3.837518000      0.804917000     -0.768873000
O       -2.595441000     -0.187767000      0.830535000
F        0.069115000      4.185514000      2.502212000
F       -0.754101000      3.039177000      4.131046000
C        0.288773000      3.156594000      3.316882000
C        0.465676000      1.875673000      2.478885000
O        1.494095000      1.244859000      2.490902000
O       -0.624698000      1.645044000      1.791568000
C        2.911479000      1.852787000     -1.545004000
F        3.704899000      0.807008000     -1.333712000
F        2.435532000      1.767715000     -2.786780000
F        3.621658000      2.960175000     -1.436177000
O       -1.085912000     -2.844384000      0.806794000
C       -0.265970000     -2.244592000      1.453465000
C        0.596788000     -3.007807000      2.482406000
F       -0.150408000     -3.287264000      3.546942000
F        1.013728000     -4.148513000      1.953671000
F        1.651872000     -2.311031000      2.886131000
O       -0.025206000     -0.955410000      1.475102000
C       -0.903219000     -2.933031000     -2.548503000
C       -1.570627000     -1.839983000     -1.690808000
F       -0.015675000     -3.607538000     -1.826962000
F       -0.267533000     -2.370966000     -3.573860000
F       -1.806520000     -3.777057000     -3.016866000
O       -2.764795000     -1.804639000     -1.526642000
O       -0.652248000     -1.018701000     -1.252486000
C       -0.904025000      4.216972000     -2.610806000
C       -0.647089000      2.958725000     -3.202166000
C       -0.924220000      1.827450000     -2.452431000
C       -1.464335000      1.942106000     -1.127558000
C       -1.651454000      3.236088000     -0.545737000
C       -1.413679000      4.360943000     -1.316173000
H       -0.728493000      0.836207000     -2.872937000
H       -2.658706000      1.453444000     -1.070404000
H       -2.019207000      3.324294000      0.478706000
H       -1.594510000      5.355543000     -0.906915000
C        3.065581000     -1.575736000      0.312719000
O        2.081677000     -2.202905000     -0.000164000
O        3.175563000     -0.608448000      1.183471000
H        2.309057000     -0.325889000      1.566120000
C        4.414620000     -1.931680000     -0.342454000
F        5.373958000     -1.068119000     -0.047890000
F        4.790911000     -3.140516000      0.065744000
F        4.263016000     -1.969637000     -1.661435000
F        1.370573000      3.398787000      4.034649000
H       -0.683824000      5.116362000     -3.192867000
C       -0.076177000      2.869925000     -4.584697000
H        0.861491000      3.441079000     -4.648085000
H        0.125411000      1.827770000     -4.863227000
H       -0.772049000      3.301862000     -5.319222000

59
Structure ortho-1# MN15/def2SVP
Sb       0.763429000      0.047296000      0.046705000
O        1.706312000      1.046460000     -1.455054000
O        2.247024000      2.769433000     -0.107573000
C        2.284988000      2.186289000     -1.164266000
F       -1.477355000     -3.546834000      1.597353000
F       -3.254215000     -2.474804000      2.187160000
F       -1.606897000     -2.677140000      3.564472000
C       -1.935983000     -2.517668000      2.287988000
C       -1.322070000     -1.204271000      1.763586000
O       -1.997928000     -0.170285000      1.810587000
O       -0.111846000     -1.320090000      1.358994000
F        3.995466000      1.286077000      3.215923000
F        4.095422000     -0.864655000      3.134321000
C        4.343786000      0.249550000      2.455495000
C        3.539754000      0.263206000      1.140092000
O        4.078144000      0.338276000      0.065784000
O        2.257677000      0.188342000      1.404941000
C        3.086465000      2.716412000     -2.367437000
F        4.073649000      1.872495000     -2.648816000
F        2.306355000      2.821126000     -3.436924000
F        3.601248000      3.901981000     -2.091549000
O        0.308516000     -3.159619000     -0.915905000
C        1.428446000     -2.722984000     -0.921873000
C        2.639868000     -3.584492000     -1.333694000
F        3.515885000     -3.649869000     -0.336114000
F        2.249886000     -4.809108000     -1.642733000
F        3.248039000     -3.047686000     -2.386544000
O        1.845929000     -1.518705000     -0.607381000
C       -2.441609000     -0.886418000     -2.792571000
C       -1.718545000     -1.057031000     -1.438341000
F       -1.893398000     -1.694501000     -3.693586000
F       -2.344372000      0.360596000     -3.233329000
F       -3.723237000     -1.200599000     -2.664604000
O       -2.221961000     -1.733666000     -0.562258000
O       -0.584235000     -0.435443000     -1.432530000
C       -1.024062000      4.413318000      0.851355000
C       -1.302243000      3.726588000     -0.344542000
C       -1.008578000      2.385651000     -0.428388000
C       -0.467483000      1.686192000      0.709269000
C       -0.125856000      2.415528000      1.907263000
C       -0.469291000      3.767820000      1.954144000
H       -1.739401000      4.250049000     -1.195142000
H       -1.213143000      1.843402000     -1.352930000
H       -1.353243000      0.870069000      1.223329000
C       -4.539383000      0.377792000     -0.096952000
O       -3.604775000      0.900729000     -0.656324000
O       -4.701678000     -0.891668000      0.169938000
H       -3.905934000     -1.406489000     -0.128077000
C       -5.748888000      1.194578000      0.390374000
F       -6.841719000      0.827471000     -0.272781000
F       -5.958863000      0.986043000      1.685923000
F       -5.541925000      2.484912000      0.191606000
F        5.639043000      0.321649000      2.205900000
H       -1.247718000      5.480423000      0.919199000
H       -0.278647000      4.324295000      2.874029000
C        0.492156000      1.781394000      3.105777000
H        1.578810000      1.958495000      3.083874000
H        0.095241000      2.240316000      4.020825000
H        0.343779000      0.694127000      3.142370000

66
Structure TS( From 2 to 3) MN15/def2SVP
Sb      -0.598540000      0.069502000      0.255610000
O        1.162696000      0.332617000     -0.839986000
O        1.551989000      2.486648000     -0.304253000
C        1.725511000      1.497675000     -0.982845000
F       -4.290660000     -1.962989000      1.988975000
F       -5.510417000     -1.366284000      0.312918000
F       -5.452265000     -0.150155000      2.090851000
C       -4.730833000     -0.930461000      1.290623000
C       -3.558149000     -0.119416000      0.706784000
O       -3.784197000      0.561371000     -0.307184000
O       -2.458180000     -0.198515000      1.336610000
F       -0.049901000      2.951801000      4.009074000
F        0.618602000      3.907330000      2.198178000
F        2.054546000      3.307352000      3.691993000
C        0.920154000      2.975044000      3.100334000
C        1.035094000      1.602574000      2.404182000
O        2.107925000      1.029400000      2.374657000
O       -0.101467000      1.236761000      1.923043000
C        2.611968000      1.577211000     -2.245195000
F        3.101598000      0.398705000     -2.605365000
F        1.857711000      2.030606000     -3.251282000
F        3.610293000      2.426634000     -2.063154000
C       -2.159074000     -2.565048000     -2.895909000
C       -2.148897000     -1.920778000     -1.495119000
F       -0.961157000     -3.087329000     -3.159748000
F       -2.422651000     -1.650219000     -3.824970000
F       -3.065627000     -3.525038000     -2.971924000
O       -2.839782000     -2.358051000     -0.599210000
O       -1.325338000     -0.921972000     -1.460814000
C       -1.221386000      4.412893000     -1.712799000
C       -1.049602000      3.281056000     -2.543938000
C       -1.149678000      2.008744000     -2.028047000
C       -1.473810000      1.816729000     -0.642614000
C       -1.608191000      2.970668000      0.195603000
C       -1.512234000      4.236015000     -0.343673000
H       -0.821352000      3.425892000     -3.601789000
H       -1.006910000      1.137964000     -2.672638000
H       -2.643403000      1.276546000     -0.598791000
H       -1.831448000      2.837658000      1.256693000
H       -1.643297000      5.113162000      0.292924000
C       -1.115557000      5.780018000     -2.293354000
H       -0.966028000      6.542190000     -1.518574000
H       -0.307789000      5.830160000     -3.036835000
H       -2.052931000      6.013996000     -2.825968000
C        0.116499000     -1.716684000      1.067249000
C        0.222890000     -1.846633000      2.451094000
C        0.604322000     -2.691807000      0.193246000
C        0.851848000     -2.981885000      2.965722000
H       -0.162534000     -1.076812000      3.124289000
C        1.234198000     -3.811458000      0.730252000
H        0.526922000     -2.577458000     -0.890156000
C        1.378871000     -3.967194000      2.118343000
H        0.947229000     -3.098581000      4.048108000
H        1.639478000     -4.572015000      0.057700000
C        2.110817000     -5.156003000      2.669009000
H        3.177092000     -5.100536000      2.398296000
H        2.037072000     -5.204126000      3.763482000
H        1.720101000     -6.093167000      2.246246000
O        3.132159000     -1.125317000      1.284024000
C        3.824613000     -0.710430000      0.264099000
O        4.125391000      0.430248000     -0.006106000
C        4.211360000     -1.877920000     -0.663046000
H        2.718704000     -0.344990000      1.767208000
F        3.183343000     -2.169807000     -1.460200000
F        5.243491000     -1.542782000     -1.420284000
F        4.516498000     -2.969767000      0.030209000

