21
Ferrocene
Fe     -0.000000   -0.000400   -0.002600
C      -1.665100   -0.550300    1.079500
H      -1.642000   -1.041900    2.043400
C      -1.666500   -1.197600   -0.189600
H      -1.647000   -2.265900   -0.358300
C      -1.668800   -0.189900   -1.197300
H      -1.652800   -0.359300   -2.265500
C      -1.667500    1.079800   -0.550300
H      -1.648200    2.043600   -1.041200
C      -1.666600    0.856600    0.856900
H      -1.643100    1.621500    1.622000
C       1.661000    0.188400    1.199500
C       1.664800   -1.080400    0.550600
H       1.642100   -2.044700    1.040200
C       1.672800   -0.855000   -0.856200
H       1.658100   -1.618800   -1.622700
C       1.671500    0.552100   -1.076700
H       1.657500    1.045100   -2.040000
C       1.664200    1.197600    0.193300
H       1.641600    2.265500    0.363700
H       1.634700    0.356200    2.267700
21
Ferrocene-cation
Fe     -0.000100   -0.000800   -0.003000
C       1.667600    0.918900    0.793200
H       1.621300    1.737000    1.498800
C       1.671800    1.037800   -0.627900
H       1.628700    1.961500   -1.187900
C       1.674400   -0.277400   -1.180300
H       1.634100   -0.524100   -2.231900
C       1.671700   -1.208900   -0.099900
H       1.629400   -2.285400   -0.190300
C       1.667700   -0.469400    1.119400
H       1.621300   -0.887700    2.115700
C      -1.666100    0.279800    1.182200
C      -1.669000    1.209700    0.100300
H      -1.624000    2.286200    0.188700
C      -1.674100    0.468300   -1.117800
H      -1.634200    0.884900   -2.115100
C      -1.674300   -0.919500   -0.789500
H      -1.634700   -1.738700   -1.494200
C      -1.669400   -1.036300    0.631700
H      -1.624000   -1.959300    1.192800
H      -1.617800    0.528000    2.233100
21
Fluoroferrocene
Fe      0.181400   -0.156400   -0.000100
C      -1.127500   -1.566800    0.712700
H      -0.852400   -2.398200    1.347200
C      -1.127600   -1.566800   -0.712600
H      -0.853000   -2.398500   -1.347100
C      -1.513000   -0.269000   -1.164700
C      -1.750500    0.502000    0.000000
C      -1.512800   -0.268900    1.164800
H      -1.595100    0.074000    2.186500
H      -1.596000    0.073700   -2.186500
F      -2.137200    1.788300   -0.000000
C       1.873500   -0.021100    1.154100
C       2.126500   -0.823100    0.004000
H       2.418300   -1.864900    0.007700
C       1.876000   -0.028400   -1.151600
H       1.950200   -0.358900   -2.179000
C       1.473400    1.268600   -0.715400
H       1.183200    2.092400   -1.354000
C       1.471700    1.273000    0.708900
H       1.180400    2.100900    1.341700
H       1.945500   -0.345000    2.183800
21
Fluoroferrocene-cation
Fe      0.187800   -0.145200   -0.000200
C       1.496600    1.280700   -0.711600
H       1.191100    2.099600   -1.348300
C       1.886100   -0.021500   -1.152500
H       1.932200   -0.353800   -2.180400
C       2.134000   -0.823200    0.000300
H       2.396400   -1.872200    0.000700
C       1.886200   -0.021000    1.152700
H       1.932400   -0.352700    2.180900
C       1.496400    1.280900    0.711600
H       1.190800    2.100100    1.347800
C      -1.799200    0.488300   -0.000100
C      -1.524300   -0.276000   -1.164400
H      -1.589100    0.071700   -2.185900
C      -1.108000   -1.564500   -0.713500
H      -0.801500   -2.383800   -1.348400
C      -1.108100   -1.564400    0.713900
H      -0.801700   -2.383800    1.348800
C      -1.524800   -0.275900    1.164300
H      -1.590100    0.071600    2.185800
F      -2.194900    1.751100    0.000000
21
12-difluoroferrocene
Fe      0.331800    0.195600    0.000100
C      -1.062600    1.155400   -1.163600
H      -0.926000    1.446100   -2.195500
C      -0.759600    1.925800   -0.000500
H      -0.341400    2.922700   -0.000800
C      -1.062800    1.156100    1.163000
C      -1.552900   -0.094400    0.708800
C      -1.552900   -0.094800   -0.708800
H      -0.926100    1.447200    2.194700
F      -1.969300   -1.112300   -1.472200
F      -1.969500   -1.111500    1.472700
C       1.715300   -0.784600   -1.151900
C       2.236500    0.468400   -0.715100
H       2.543100    1.285800   -1.354000
C       2.238100    0.472300    0.709500
H       2.545700    1.293300    1.343300
C       1.717800   -0.778400    1.154300
H       1.558900   -1.070300    2.183800
C       1.394500   -1.555200    0.003600
H       0.946100   -2.539800    0.006800
H       1.554100   -1.082000   -2.179500
21
12-difluoroferrocene-cation
Fe     -0.350200    0.189200    0.000200
C       1.604600   -0.093600   -0.711200
C       1.062600    1.132600   -1.174200
C       0.744200    1.909700   -0.018400
H       0.300000    2.894600   -0.027600
C       1.066700    1.155800    1.151300
H       0.910700    1.447500    2.180200
C       1.607000   -0.079400    0.710900
H       0.903100    1.403700   -2.208300
F       2.019800   -1.073900    1.473100
F       2.014900   -1.103400   -1.454400
C      -1.743600   -0.796600   -1.145700
H      -1.563200   -1.093300   -2.169900
C      -2.256900    0.465900   -0.718200
H      -2.535300    1.288400   -1.362500
C      -2.259700    0.479500    0.706900
H      -2.540300    1.314600    1.333900
C      -1.748400   -0.774500    1.160700
H      -1.572100   -1.051400    2.191100
C      -1.432600   -1.563600    0.015500
H      -0.973200   -2.542500    0.025900
21
123-trifluoroferrocene
Fe     -0.401500   -0.000700   -0.166100
C       1.269200    1.140700   -0.332300
C       0.851400    0.715600   -1.618400
H       0.565100    1.360600   -2.436600
C       0.852500   -0.715600   -1.618100
C       1.270900   -1.139600   -0.331900
C       1.526500    0.000900    0.473400
H       0.567400   -1.361300   -2.436200
F       1.967200    0.001400    1.732400
F       1.425100   -2.403400    0.075000
F       1.421000    2.404800    0.074300
C      -1.645000    0.710100    1.296700
C      -2.086600    1.153800    0.016700
H      -2.163100    2.183200   -0.307100
C      -2.361000    0.002900   -0.778000
H      -2.681100    0.005900   -1.811300
C      -2.089000   -1.152700    0.010800
H      -2.168100   -2.180300   -0.318300
C      -1.646600   -0.716600    1.293100
H      -1.329600   -1.355100    2.106800
H      -1.326400    1.343700    2.113600
21
123-trifluoroferrocene-cation
Fe     -0.428400   -0.037600   -0.102400
C       1.264800    1.166700   -0.359400
C       0.749900    0.702500   -1.597100
H       0.376200    1.320500   -2.401000
C       0.814400   -0.728600   -1.578400
C       1.375400   -1.115600   -0.334800
C       1.645300    0.048200    0.431900
H       0.494900   -1.396800   -2.365200
F       2.150600    0.085700    1.645600
F       1.597800   -2.347900    0.076300
F       1.371600    2.423100    0.025300
C      -1.790300    0.791100    1.218700
C      -2.145800    1.084400   -0.130500
H      -2.191400    2.068200   -0.576800
C      -2.344600   -0.155900   -0.811800
H      -2.576000   -0.274000   -1.861300
C      -2.116100   -1.211600    0.122200
H      -2.140300   -2.270200   -0.098300
C      -1.771400   -0.626100    1.372800
H      -1.483600   -1.163200    2.266300
H      -1.510100    1.514300    1.972300
21
1234-tetrafluoroferrocene
Fe      0.436300   -0.007300   -0.070200
C       1.958700   -1.168100    0.659700
H       1.842500   -2.194800    0.979900
C       1.775500   -0.009900    1.473700
H       1.503800   -0.004900    2.520700
C       1.972600    1.139600    0.652500
H       1.865700    2.169700    0.965100
C       2.271000    0.692800   -0.666400
H       2.434000    1.324000   -1.529600
C       2.261900   -0.733500   -0.661900
H       2.418000   -1.372000   -1.521000
C      -1.092600   -1.127000   -0.788800
C      -1.368200   -0.698300    0.534900
C      -1.351900    0.724800    0.532800
C      -1.067200    1.143800   -0.792300
C      -0.898500    0.005700   -1.625900
H      -0.661000    0.001000   -2.679800
F      -1.050100   -2.402900   -1.178900
F      -1.601000    1.511800    1.578700
F      -0.990100    2.417500   -1.184100
F      -1.638100   -1.476700    1.582000
21
1234-tetrafluoroferrocene-cation
Fe      0.466300   -0.068200   -0.017500
C       1.998500   -1.171100    0.844900
H       1.845600   -2.132800    1.315800
C       1.881500    0.097700    1.482800
H       1.633300    0.265500    2.522000
C       2.074700    1.108900    0.494700
H       1.992500    2.175700    0.653300
C       2.298300    0.463700   -0.757600
H       2.426500    0.955100   -1.712200
C       2.250100   -0.948800   -0.539100
H       2.328800   -1.711600   -1.301800
C      -1.185700   -1.085400   -0.792300
C      -1.520000   -0.610900    0.503100
C      -1.388900    0.806700    0.487800
C      -0.972200    1.182500   -0.818500
C      -0.825500    0.013700   -1.618800
H      -0.523900   -0.026100   -2.656200
F      -1.203400   -2.351000   -1.155800
F      -1.625200    1.610900    1.499900
F      -0.781300    2.421400   -1.222300
F      -1.889000   -1.336400    1.535100
21
12345-pentafluoroferrocene
Fe      0.492500   -0.003500   -0.029800
C       2.117500   -0.973500    0.741900
H       2.077900   -1.822600    1.409400
C       2.137100    0.407000    1.130800
H       2.094500    0.772100    2.143100
C       2.124200    1.184800   -0.055600
H       2.095900    2.272800   -0.096200
C       2.120700    0.308300   -1.167200
H       2.084800    0.607700   -2.218100
C       2.110900   -1.021200   -0.684700
H       2.070700   -1.925500   -1.287100
C      -1.155800   -1.196800    0.061600
C      -1.129200   -0.323400    1.175100
C      -1.124900    1.019100    0.689200
C      -1.139300    0.960200   -0.731900
C      -1.152900   -0.407900   -1.116000
F      -1.206200   -2.533700    0.107700
F      -1.125800    2.124100    1.426100
F      -1.166500    2.008400   -1.559400
F      -1.148300   -0.684300    2.458500
F      -1.206400   -0.864800   -2.370200
21
12345-pentafluoroferrocene-cation
Fe     -0.520400   -0.003600   -0.104400
C      -2.173000   -0.489100   -1.266100
H      -2.096800   -0.921300   -2.254600
C      -2.177100    0.901800   -0.961500
H      -2.106900    1.708300   -1.679000
C      -2.195700    1.043800    0.457800
H      -2.147800    1.976000    1.004100
C      -2.202900   -0.264700    1.031400
H      -2.165000   -0.495900    2.087200
C      -2.187800   -1.211600   -0.037600
H      -2.128800   -2.286200    0.069300
C       1.251900   -1.108700   -0.367200
C       1.356500    0.113200   -1.085700
C       1.215100    1.182900   -0.158900
C       1.026300    0.623900    1.137200
C       1.048900   -0.795900    1.008200
F       1.350300   -2.314700   -0.878200
F       1.272900    2.463500   -0.445800
F       0.909600    1.295200    2.260400
F       1.553200    0.233900   -2.378400
F       0.958500   -1.662500    1.991300


