#                   Element-specific parameters in tight-binding Hamiltonians
#                   Table S31: Element-specific parameters employed in GFN-xTB: 
#                   Atomic Hubbard parameter (eta), its charge derivative (gamma), the exponential scaling parameter alpha
#                   and Zeff (both entering the repulsion potential), the polynomial scaling parameters kpoly, 
#                   the shell-specific scaling parameters of the Hubbard parameter kappa, the atomic level energies (H) and the
#                   corresponding Slater exponents zeta.
#
#                      element    eta         gamma      alpha       Zeff       level        kpoly       kappa     Hl / eV        zeta
#
                       H          0.470099         0.0   2.209700    1.116244      1s          0.0         0.0   -10.923452   1.207940
                                                                                   2s          0.0         0.0    -2.171902   1.993207
                       He         1.441379    1.500000   1.382907    0.440231      1s     8.084149         0.0   -22.121015   2.133698
                       Li         0.205342    1.027370   0.671797    2.747587      2s    -4.102845         0.0    -7.270105   0.743881
                                                                                   2p     9.259276   -0.772012    -4.609277   0.541917
                       Be         0.274022    0.900554   0.865377    4.076830      2s   -12.991482         0.0    -9.541494   0.876888
                                                                                   2p    -1.308797    1.113005    -5.812621   1.104598
                       B          0.340530    1.300000   1.093544    4.458376      2s    -7.088823         0.0   -12.497913   1.667617
                                                                                   2p     0.655877    0.165643    -7.604923   1.495078
                       C          0.479988    1.053856   1.281954    4.428763      2s    -7.082170         0.0   -13.587210   1.960324
                                                                                   2p     0.812216   -0.471181   -10.052785   1.832096
                       N          0.476106    0.042507   1.727773    5.498808      2s   -12.745585         0.0   -20.058000   2.050067
                                                                                   2p    -1.428367    0.315090   -12.889326   2.113682
                       O          0.583349   -0.005102   2.004253    5.171786      2s   -13.729047         0.0   -23.398376   2.345365
                                                                                   2p    -4.453341    0.374608   -17.886554   2.153060
                       F          0.788194    1.615037   2.507078    6.931741      2s    -3.921613         0.0   -24.776175   2.968015
                                                                                   2p   -11.422491   -0.827352   -17.274415   2.256959
                       Ne         0.612878    1.600000   3.038727    9.102523      2s    -2.115896         0.0   -31.167487   3.200000
                                                                                   2p   -15.124326   -3.892542   -18.268975   2.294365
                                                                                   3d          0.0         0.0     1.487984   2.684436
                       Na         0.146475    1.200000   0.678744    9.192606      2s     7.549004         0.0    -5.425941   0.566702
                                                                                   2p    13.576090   -4.545627    -2.970587   0.391147
                       Mg         0.332890    1.100000   0.796201   12.176772      2s   -18.095421         0.0   -10.585393   0.947394
                                                                                   2p    21.451533    1.823758    -2.983087   0.538324
                       Al         0.221658    1.200000   0.929219   16.283595      3s   -21.085827         0.0   -12.916245   1.497753
                                                                                   3p    24.805127    0.503564    -3.441043   1.232966
                                                                                   3d    26.405814         0.0    -1.751415   0.606937
                       Si         0.438331    1.500000   0.948165   16.898359      3s   -14.201582         0.0   -14.506128   1.521960
                                                                                   3p    -3.893343   -5.925834    -7.557337   1.609138
                                                                                   3d    25.499221         0.0    -2.508113   1.168971
                       P         0.798319    1.500000   1.067197   15.249559     3s   -16.118985         0.0   -18.865587   1.993165
                                                                                 3p    -2.241189   -2.530875    -9.386464   1.826973
                                                                                 3d    30.984577         0.0    -0.673989   1.293345
                       S         0.643959    1.500000   1.200803   15.100323     3s   -16.989922         0.0   -23.819013   2.506934
                                                                                 3p    -6.067779   -1.678147   -12.120136   1.992775
                                                                                 3d    16.248395         0.0    -1.711261   1.964867
                       Cl        0.519712    1.000000   1.404155   17.000000     3s    -9.341919         0.0   -24.452163   2.847946
                                                                                 3p    -8.499805   -4.481841   -12.883714   2.077534
                                                                                 3d    13.088867         0.0    -1.190095   1.932463
                       Ar        0.529906    0.829312   1.323756   17.153132     3s    -0.082808         0.0   -31.395427   3.502323
                                                                                 3p    -9.217948   -1.450000   -17.412901   2.287983
                                                                                 3d    12.204172         0.0    -1.119399   1.761181
                       K         0.114358    0.732923   0.581529   20.831436     4s    12.482844         0.0    -5.815562   0.841791
                                                                                 4p    22.323655   -5.332978    -3.747255   0.771618
                       Ca        0.134187    1.116963   0.665588   19.840212     4s   -11.421376         0.0    -7.979180   1.321845
                                                                                 4p    14.628284   11.522018    -2.517008   0.734954
                                                                                 3d    10.129602         0.0    -2.752355   0.947032
                       Sc        0.778545    1.000000   0.841357   18.676202     3d   -36.027863   -5.934820    -7.172021   2.200000
                                                                                 4s     9.522966         0.0    -9.632943   1.532191
                                                                                 4p    44.183320   -2.000000    -0.696628   1.017366
                       Ti        1.044998    0.739203   0.828638   17.084130     3d   -24.908650   -7.388986    -7.617343   1.941479
                                                                                 4s    24.879987         0.0    -7.948161   1.477526
                                                                                 4p    18.910954   -1.500000    -0.902143   1.063921
                       V         0.985157    0.800000   1.061627   22.352532     3d   -29.197847   -5.229338    -6.677563   1.812440
                                                                                 4s    -5.301066         0.0    -9.000000   1.345487
                                                                                 4p    22.945047   -2.000000    -0.108008   1.100000
                       Cr        0.468100    0.800000   0.997051   22.873486     3d   -22.608167    0.786859    -7.357172   1.915482
                                                                                 4s    -2.432193         0.0    -7.024438   1.241910
                                                                                 4p    11.274054   -2.500000    -3.933133   1.130000
                       Mn        0.609868    0.300000   1.019783   24.160655     3d   -25.016650   10.544199    -8.558648   2.016302
                                                                                 4s     1.025345         0.0    -6.149482   1.882798
                                                                                 4p     1.834626   -2.500000    -4.360801   1.270000
                       Fe        0.900000    0.500000   1.137174   25.983149     3d   -22.920815    1.018896    -9.705009   2.264485
                                                                                 4s    -2.182723         0.0    -6.617863   1.382959
                                                                                 4p    11.769535   -2.000000    -4.595985   1.300000
                       Co        0.426680    0.300000   1.188538   27.169215     3d   -21.678930    0.222849   -10.285239   2.279966
                                                                                 4s     0.815250         0.0    -4.593686   1.925082
                                                                                 4p    15.765732   -2.000000    -3.855768   1.350000
                       Ni        0.367019    1.000000   1.399197   23.396999     3d   -26.348820    1.282426   -10.841022   2.356745
                                                                                 4s    15.160508         0.0    -8.687611   1.532263
                                                                                 4p    15.782685   -2.000000    -3.332933   1.350000
                       Cu        0.260192    0.237602   1.199230   29.000000     3d   -21.142399   -1.290373   -11.114050   2.598287
                                                                                 4s    -3.590501         0.0    -8.373193   1.583677
                                                                                 4p     7.413473         0.0    -4.419045   1.350000
                       Zn        0.209459    1.400000   1.145056   31.185765     4s   -15.535695         0.0   -11.263459   1.722526
                                                                                 4p     4.061664    0.200991    -4.666731   1.061945
                       Ga        0.193302    1.400000   1.047536   33.128619     4s   -14.584657         0.0   -13.273222   1.992354
                                                                                 4p     9.375082   -2.021175    -4.859478   1.482052
                                                                                 4d    19.671655    1.000000    -2.245112   0.712761
                       Ge        0.800000    1.400000   1.129480   35.493164     4s   -12.195371         0.0   -12.558286   2.172951
                                                                                 4p   -11.374296   -7.631942    -8.035796   1.794495
                                                                                 4d     9.364108   -1.300000    -2.752271   0.769997
                       As        0.732367    1.300000   1.233641   36.125762     4s   -17.489686         0.0   -17.515251   2.265106
                                                                                 4p    -6.747956   -0.335509    -8.272706   1.986411
                                                                                 4d    17.858510   -1.000000    -1.245776   1.113511
                       Se        0.714534    1.300000   1.270088   32.148852     4s   -14.852299         0.0   -23.000000   3.044672
                                                                                 4p    -9.863477   -3.213580   -10.398968   2.098532
                                                                                 4d     9.556181   -2.500000    -0.821804   1.863317
                       Br        0.732530   -0.500000   1.153580   35.000000     4s   -17.815502         0.0   -19.875752   2.886237
                                                                                 4p   -14.058044   -1.440020   -12.818655   2.190987
                                                                                 4d     5.468245   -1.000000    -3.348113   1.789395
                       Kr        0.820312    1.000000   1.335287   36.000000     4s   -25.437273         0.0   -20.280017   2.828105
                                                                                 4p   -12.813227   -3.743296   -15.200155   1.965472
                                                                                 4d    10.440712         0.0    -4.253986   1.512609
                       Rb        0.075735    1.500000   0.554032   39.653032     5s    -7.450752         0.0    -7.616948   0.809529
                                                                                 5p    16.670533   -5.181667    -4.369842   0.950253
                       Sr        0.122861    1.300000   0.657904   38.924904     5s    -6.087125         0.0    -6.840171   1.458742
                                                                                 5p     2.115262   -8.003590    -3.338573   0.730658
                                                                                 4d    17.076466         0.0    -1.715680   1.028147
                       Y         0.351290    1.400000   0.760144   39.000000     4d   -28.061976   -4.159186    -5.731066   2.300000
                                                                                 5s    10.950764         0.0    -8.748292   1.593058
                                                                                 5p    45.679760   -0.800000    -0.838555   1.170000
                       Zr        0.168219    0.581478   0.739520   36.521516     4d   -22.240873    0.337914    -6.771010   2.175661
                                                                                 5s    44.110231         0.0    -3.979156   1.665905
                                                                                 5p    25.863572   -2.500000    -3.954049   1.230000
                       Nb        0.175875    0.280147   0.895357   40.803132     4d   -25.998052    0.638436    -9.245726   2.092288
                                                                                 5s    15.379439         0.0    -9.268975   1.459971
                                                                                 5p    30.159730   -2.000000    -1.348707   1.200000
                       Mo        0.384677    0.041052   0.944064   41.939347     4d   -22.556077   -3.426221    -8.176239   1.891236
                                                                                 5s     5.815301         0.0    -7.645737   1.827996
                                                                                 5p    14.527159   -2.500000    -3.802884   1.220000
                       Tc        0.405474    0.500000   1.028240   43.000000     4d   -23.231470    2.642680    -8.690050   2.120497
                                                                                      5s   24.977603           0.0    -5.089073   1.789115
                                                                                     5p      1.953838    -2.000000    -4.878724   1.250000
                        Ru         0.305394    0.001205    1.066144   44.492732      4d    -23.099524    1.772831    -10.960165   2.352683
                                                                                      5s   15.281981           0.0    -6.304229   1.883645
                                                                                     5p      1.340798    -1.500000    -5.569969   1.370000
                        Rh         0.293973    0.622690    1.131380   45.241537      4d    -23.540560    3.782936    -11.935915   2.436353
                                                                                      5s   10.450086           0.0    -4.883179   2.000000
                                                                                     5p    15.559547     -2.500000    -4.427854   1.470000
                        Pd         0.280766    0.500000    1.206869   42.105527      4d    -23.290322    3.210802    -12.059626   2.528954
                                                                                      5s   17.475085           0.0    -5.724219   2.073217
                                                                                     5p    21.621321     -2.500000    -2.575000   1.550000
                        Ag         0.472978   -0.445675    1.058886   43.201446      4d     -6.963262    -1.477715    -9.675945   2.720329
                                                                                      5s   -12.856324          0.0    -5.723081   1.994885
                                                                                     5p      0.187155    -1.500000    -3.273430   1.620000
                        Cd         0.130828    1.362587    1.026434   49.016827       5s   -10.281188          0.0   -12.099216   1.980518
                                                                                     5p      6.247124    -0.775216    -3.859493   1.191810
                        In         0.132120    1.063557    0.898148   51.718417       5s   -10.488459          0.0   -16.894094   2.226101
                                                                                     5p    19.136222     0.762515     -3.502771   1.625926
                                                                                     5d      5.584366          0.0    -3.650350   0.663076
                        Sn         0.480655   -0.321283    1.008192   54.503455       5s   -19.310676          0.0   -24.164818   2.474055
                                                                                     5p     -5.460959    -3.444851    -7.640096   1.893755
                                                                                     5d    10.683419     -1.500000    -1.908531   1.547485
                        Sb         0.564406   -0.341503    0.982673   50.757213       5s   -17.310388          0.0   -20.650528   2.761687
                                                                                     5p     -7.203718    -1.459812    -7.536020   2.076379
                                                                                     5d    10.096015     -2.000000    -2.185884   1.071094
                        Te         0.400301    0.894388    0.973410   49.215262       5s   -17.836704          0.0   -29.899753   2.880945
                                                                                     5p     -9.887978    0.137154    -10.026096   2.254863
                                                                                     5d    20.942979     -2.000000    -0.372055   1.724516
                        I          0.520472   -0.500000    0.949181   53.000000       5s   -21.954071          0.0   -23.832631   3.117622
                                                                                     5p    -10.823970    -0.387987   -11.604442   2.248195
                                                                                     5d    12.522287     -1.500000    -2.025327   1.831809
                        Xe         0.935394   -0.800000    1.074785   52.500985       5s   -22.530281          0.0   -21.969064   3.128524
                                                                                     5p    -16.667114    -3.435282   -11.870978   2.316580
                                                                                     5d      8.021956    -1.500000    -2.697796   1.888452
                        Cs         0.085110    1.500000    0.579919   65.029838       5s    -1.460631          0.0    -6.341379   0.779877
                                                                                     5p    15.879494     -7.035550    -3.944275   0.810404
                        Ba         0.137819    1.500000    0.606485   46.532974       5s    -5.468018          0.0    -6.452630   1.387083
                                                                                     5p      4.368854    -8.801363    -3.975353   0.532658
                                                                                     4d    14.328052           0.0    -2.305768   0.853415
                        La         0.495969    1.500000    1.311200   48.337542      5d    -44.208463    -6.396752    -5.872226   3.000000
                                                                                      6s    -3.988102          0.0    -6.500000   1.492677
                                                                                      6p   40.847293   -1.500000  -0.727921 1.350000
                    Ce       0.350000   1.200000  0.839861  30.638143   5d   -36.440945 -5.245538   -5.032003 3.000000
                                                                        6s    6.148475        0.0   -6.275363 1.553483
                                                                        6p   42.873822   -1.500000   0.291196 1.380859
                    Pr       0.342306   1.200000  0.847281  34.130718   5d   -36.021673 -5.064761   -4.944984 2.992307
                                                                        6s    7.806576        0.0   -6.271128 1.578839
                                                                        6p   42.846148   -1.500000   0.241817 1.385620
                    Nd       0.334612   1.200000  0.854701  37.623294   5d   -35.602402 -4.883984   -4.857964 2.984614
                                                                        6s    9.464678        0.0   -6.266893 1.604196
                                                                        6p   42.818474   -1.500000   0.192438 1.390381
                    Pm       0.326917   1.200000  0.862121  41.115870   5d   -35.183130 -4.703207   -4.770945 2.976922
                                                                        6s   11.122779        0.0   -6.262657 1.629552
                                                                        6p   42.790801   -1.500000   0.143059 1.395142
                    Sm       0.319223   1.200000  0.869541  44.608445   5d   -34.763859 -4.522429   -4.683925 2.969229
                                                                        6s   12.780881        0.0   -6.258422 1.654909
                                                                        6p   42.763127   -1.500000   0.093680 1.399903
                    Eu       0.311529   1.200000  0.876961  48.101021   5d   -34.344587 -4.341652   -4.596906 2.961536
                                                                        6s   14.438982        0.0   -6.254187 1.680265
                                                                        6p   42.735454   -1.500000   0.044301 1.404664
                    Gd       0.303835   1.200000  0.884381  51.593596   5d   -33.925315 -4.160875   -4.509886 2.953843
                                                                        6s   16.097083        0.0   -6.249952 1.705622
                                                                        6p   42.707780   -1.500000  -0.005078 1.409425
                    Tb       0.296140   1.200000  0.891801  55.086172   5d   -33.506044 -3.980098   -4.422867 2.946150
                                                                        6s   17.755185        0.0   -6.245716 1.730979
                                                                        6p   42.680106   -1.500000  -0.054457 1.414186
                    Dy       0.288446   1.200000  0.899221  58.578748   5d   -33.086772 -3.799321   -4.335848 2.938457
                                                                        6s   19.413286        0.0   -6.241481 1.756335
                                                                        6p   42.652433   -1.500000  -0.103836 1.418947
                    Ho       0.280752   1.200000  0.906641  62.071323   5d   -32.667501 -3.618544   -4.248828 2.930765
                                                                        6s   21.071387        0.0   -6.237246 1.781692
                                                                        6p   42.624759   -1.500000  -0.153215 1.423708
                    Er       0.273058   1.200000  0.914061  65.563899   5d   -32.248229 -3.437767   -4.161809 2.923072
                                                                        6s   22.729489        0.0   -6.233011 1.807048
                                                                        6p   42.597085   -1.500000  -0.202593 1.428469
                    Tm       0.265364   1.200000  0.921481  69.056474   5d   -31.828957 -3.256989   -4.074789 2.915379
                                                                        6s   24.387590        0.0   -6.228775 1.832405
                                                                        6p   42.569412   -1.500000  -0.251972 1.433230
                    Yb       0.257669   1.200000  0.928901  72.549050   5d   -31.409686 -3.076212   -3.987770 2.907686
                                                                        6s   26.045692        0.0   -6.224540 1.857761
                                                                        6p   42.541738   -1.500000  -0.301351 1.437991
                    Lu       0.249975   1.200000  0.936321  76.041625   5d   -30.990414 -2.895435   -3.900750 2.899993
                                                                        6s   27.703793     0.0    -6.220305   1.883118
                                                                        6p    42.514065   -1.500000    -0.350730   1.442752
                        Hf         0.269977    0.847011    0.853744   55.222897      5d    -21.116286    -1.485678    -4.360558   2.466693
                                                                                      6s   15.014122           0.0    -5.910623   2.039390
                                                                                     6p    22.898249     -1.500000    -2.814338   1.450000
                        Ta         0.239696    0.064592    0.971873   63.743065      5d    -23.077812    -1.870583    -9.232014   2.177327
                                                                                      6s   29.782424           0.0    -8.600553   1.692963
                                                                                     6p    36.420564     -1.500000    -0.252865   1.400000
                        W          0.243663   -0.014599    0.992643   74.000000      5d    -17.030630    0.130920     -8.997799   2.300752
                                                                                      6s   35.195571           0.0    -2.878936   2.096013
                                                                                     6p    18.760746     -1.500000    -3.369287   1.400000
                        Re         0.362512    0.300000    1.132106   75.000000      5d    -23.115824    2.507095     -7.858164   2.470782
                                                                                      6s   23.560994           0.0    -6.430285   2.220548
                                                                                     6p     -0.067497    -2.000000    -5.165147   1.450000
                        Os         0.354318   -0.170295    1.118216   76.000000      5d    -19.564083    -0.262294   -10.716969   2.734340
                                                                                      6s   24.928002           0.0    -3.655133   2.365840
                                                                                     6p     -4.330556    -1.000000    -7.060522   1.650000
                        Ir         0.290898    0.965726    1.245003   77.000000      5d    -21.172493    3.805255    -12.054598   2.797508
                                                                                      6s   25.774929           0.0    -5.686006   2.274300
                                                                                     6p     -0.704597    -1.500000    -6.208990   1.650000
                        Pt         0.370447    1.092759    1.304590   78.000000      5d    -22.169385    0.996400    -11.571582   2.807068
                                                                                      6s   38.415536           0.0    -7.184794   2.341428
                                                                                     6p     -0.665483    -2.000000    -5.080419   1.650000
                        Au         0.496380    0.123512    1.293034   79.000000      5d    -11.067532    -4.380921   -10.047575   3.117733
                                                                                      6s   -11.443658          0.0    -6.530840   2.325119
                                                                                     6p     -5.119735    -1.500000    -3.296026   1.750000
                        Hg         0.334997   -0.267745    1.181865   80.000000       6s    -6.581368          0.0   -12.452637   2.062597
                                                                                     6p      3.995243    -4.204099    -4.169731   1.721925
                        Tl         0.671316    0.936157    0.976397   81.000000       6s    -2.193199          0.0   -12.563376   2.647541
                                                                                     6p      0.060451    -8.101017    -5.131043   1.717991
                        Pb         1.000000    1.500000    0.988859   79.578302       6s   -10.874138          0.0   -14.496335   2.847707
                                                                                     6p     -6.034796    -7.925216    -5.848584   2.068091
                        Bi         0.944879    0.877488    1.047194   83.000000       6s   -20.410234          0.0   -18.199529   2.895660
                                                                                     6p     -9.424568    -7.150589    -6.735929   2.256279
                        Po         1.091248   -0.035874    1.013118   84.000000       6s   -18.477865          0.0   -23.908422   3.150662
                                                                                     6p    -14.037423    -3.955914    -8.889548   2.382063
                                                                                     5d    13.809093           0.0    -0.921251   1.241625
                        At         1.264162   -0.860502    0.964652   85.000000       6s   -21.965390          0.0   -21.752193   3.516922
                                                                                     6p    -12.804436    -3.402676   -10.031093   2.392024
                                                                                     5d    16.836546           0.0    -0.852571   1.380239
                        Rn         0.798170   -0.838429    0.998641   86.000000       6s   -22.139701          0.0   -18.381647   3.520683
                                                                                     6p   -20.539955  -2.380762 -10.236606 2.535389
                                                                                     5d   17.249637        0.0   -0.973687 1.418875
