SELECT * FROM kittyscat_results WHERE version= 2 AND thetype='1' ORDER BY atom_number,charge
atom,Z,a1,a2,a3,a4,a5,b1,b2,b3,b4,b5,c,RMSE
H,1,0.129,0.036,0.127,0.236,0,37.737,0.553,3.772,13.518,0,0,0.001
H-1,1,-37.647,-4.391,0.351,-13.954,0,1537.902,177.243,5.666,553.026,0,0,0.013
He,2,0.078,0.04,0.125,0.174,0,19.191,0.309,2.053,6.989,0,0,0
Li,3,1.39,0.119,0.394,1.379,0,117.035,0.588,6.083,36.687,0,0,0.003
Li1+,3,23.445,0.3,1.344,6.07,0,697.333,1.661,26.504,160.375,0,0,0.017
Be,4,1.065,0.118,0.439,1.428,0,66.144,0.461,4.485,21.589,0,0,0.002
Be2+,4,47.441,0.486,2.899,12.592,0,719.569,2.261,30.72,171.613,0,0,0.028
B,5,0.765,0.13,0.521,1.377,0,51.783,0.419,3.927,16.688,0,0,0.002
C,6,0.6,0.136,0.547,1.225,0,40.938,0.374,3.278,13.013,0,0,0.001
N,7,0.482,0.135,0.519,1.075,0,31.526,0.324,2.607,10.017,0,0,0.001
O,8,0.392,0.144,0.511,0.937,0,25.675,0.306,2.272,8.27,0,0,0.001
O-1,8,-23.228,0.383,1.281,-5.699,0,684.687,0.82,6.889,157.036,0,0,0.014
F,9,0.309,0.152,0.519,0.822,0,22.005,0.289,2.062,7.261,0,0,0.001
F-1,9,-65.246,-5.474,1.383,-16.441,0,1913.852,150.335,3.163,573.682,0,0,0.056
Ne,10,0.256,0.158,0.504,0.733,0,19.19,0.272,1.841,6.313,0,0,0
Na,11,1.972,0.331,0.985,1.483,0,118.259,0.493,4.081,31.374,0,0,0.006
Na1+,11,21.988,0.647,1.314,4.93,0,591.309,0.926,10.171,111.463,0,0,0.03
Mg,12,1.958,0.325,0.922,1.998,0,80.547,0.446,3.572,24.183,0,0,0.005
Mg2+,12,45.955,0.898,2.424,11.391,0,661.678,1.253,20.279,143.191,0,0,0.044
Al,13,1.913,0.359,0.974,2.638,0,80.5,0.454,3.78,23.357,0,0,0.006
Al3+,13,70.097,1.044,3.946,18.003,0,691.147,1.466,25.606,157.56,0,0,0.052
Si,14,1.762,0.362,0.974,2.725,0,64.441,0.428,3.553,19.406,0,0,0.005
Si4+,14,93.814,1.149,5.414,24.39,0,699.961,1.556,27.251,162.042,0,0,0.064
P,15,1.567,0.354,0.941,2.622,0,49.607,0.394,3.189,15.68,0,0,0.004
S,16,1.39,0.348,0.915,2.506,0,40.169,0.365,2.89,13.043,0,0,0.003
Cl,17,1.232,0.341,0.893,2.391,0,33.612,0.339,2.625,11.095,0,0,0.002
Cl-1,17,-120.636,3.287,0.666,-21.071,0,2803.538,9.276,0.647,429.353,0,0,0.118
Ar,18,1.075,0.341,0.9,2.263,0,28.97,0.323,2.487,9.764,0,0,0.002
K,19,3.532,0.566,2.414,2.457,0,150.836,0.507,5.768,31.814,0,0,0.015
K1+,19,21.404,0.813,3.119,4.603,0,551.389,0.729,8.788,92.632,0,0,0.04
Ca,20,3.88,0.547,2.281,3.194,0,109.54,0.47,5.048,29.73,0,0,0.012
Ca2+,20,43.972,1.016,3.338,9.863,0,590.914,0.879,10.27,111.139,0,0,0.06
Sc,21,3.431,0.539,2.211,3.117,0,98.119,0.444,4.574,26.467,0,0,0.011
Sc3+,21,67.922,1.556,3.959,16.329,0,637.938,1.408,15.853,132.285,0,0,0.072
Ti,22,3.078,0.539,2.158,2.992,0,90.552,0.428,4.223,24.193,0,0,0.01
Ti2+,22,44.391,1.378,3.305,10.205,0,605.298,1.172,11.843,117.047,0,0,0.057
Ti3+,22,68.102,1.636,3.967,16.436,0,640.957,1.411,16.042,133.181,0,0,0.073
Ti4+,22,92.443,1.843,5.142,23.098,0,669.282,1.626,20.734,146.166,0,0,0.085
V,23,2.792,0.542,2.109,2.854,0,84.561,0.414,3.932,22.411,0,0,0.009
V2+,23,43.753,1.173,3.249,9.725,0,583.132,0.885,9.79,107.432,0,0,0.064
V3+,23,68.061,1.7,3.933,16.367,0,639.296,1.398,16.111,132.795,0,0,0.073
V5+,23,116.315,2.025,6.558,29.693,0,684.515,1.734,24.066,154.335,0,0,0.095
Cr,24,1.989,0.548,2.072,2.352,0,87.861,0.403,3.698,20.054,0,0,0.009
Cr2+,24,44.348,1.493,3.173,10.163,0,603.76,1.16,11.729,116.79,0,0,0.058
Cr3+,24,68.055,1.747,3.882,16.334,0,638.559,1.374,16.077,132.403,0,0,0.073
Mn,25,2.354,0.555,2.013,2.579,0,75.291,0.394,3.485,19.714,0,0,0.008
Mn2+,25,43.699,1.257,3.106,9.674,0,581.489,0.871,9.523,106.837,0,0,0.065
Mn3+,25,68.103,1.793,3.844,16.397,0,640.24,1.352,16.202,132.923,0,0,0.074
Mn4+,25,92.167,1.968,5.049,22.918,0,665.233,1.513,20.603,144.881,0,0,0.085
Fe,26,2.177,0.563,1.966,2.453,0,71.621,0.387,3.307,18.67,0,0,0.007
Fe2+,26,43.687,1.292,3.029,9.662,0,581.141,0.861,9.421,106.746,0,0,0.065
Fe3+,26,67.162,1.603,3.65,15.701,0,618.91,1.091,13.661,123.602,0,0,0.082
Co,27,2.032,0.571,1.916,2.33,0,68.195,0.378,3.142,17.663,0,0,0.007
Co2+,27,43.661,1.323,2.952,9.644,0,580.545,0.848,9.327,106.584,0,0,0.065
Co3+,27,67.921,1.856,3.751,16.374,0,639.011,1.296,16.389,132.955,0,0,0.074
Ni,28,1.89,0.582,1.87,2.221,0,65.305,0.373,3.009,16.917,0,0,0.007
Ni2+,28,43.654,1.348,2.877,9.634,0,580.253,0.833,9.246,106.515,0,0,0.065
Ni3+,28,68.27,1.882,3.721,16.474,0,642.879,1.27,16.593,133.781,0,0,0.074
Cu,29,1.355,0.593,1.836,1.81,0,70.864,0.368,2.899,15.669,0,0,0.006
Cu1+,29,21.11,1.128,2.534,4.419,0,532.756,0.673,6.703,84.838,0,0,0.045
Cu2+,29,44.603,1.677,2.795,10.261,0,609.584,1.079,11.833,118.487,0,0,0.058
Zn,30,1.665,0.6,1.776,2.018,0,60.12,0.36,2.769,15.492,0,0,0.006
Zn2+,30,43.655,1.395,2.733,9.631,0,580.403,0.805,9.176,106.588,0,0,0.065
Ga,31,1.931,0.671,1.849,2.649,0,74.503,0.388,3.024,19.106,0,0,0.008
Ga3+,31,68.062,1.916,3.603,16.389,0,640.291,1.178,16.907,133.581,0,0,0.072
Ge,32,2.039,0.668,1.77,2.894,0,62.774,0.375,2.852,17.377,0,0,0.007
Ge4+,32,92.523,2.024,4.808,23.271,0,670.285,1.228,20.484,145.151,0,0,0.084
As,33,2.015,0.651,1.665,2.985,0,50.642,0.355,2.611,15.035,0,0,0.006
Se,34,1.96,0.635,1.57,3.036,0,42.435,0.338,2.401,13.14,0,0,0.005
Br,35,1.861,0.624,1.495,3.075,0,36.786,0.323,2.244,11.727,0,0,0.004
Br-1,35,-121.434,4.503,1.531,-22.068,0,2886.035,11.306,0.772,469.988,0,0,0.109
Kr,36,1.748,0.622,1.438,3.087,0,32.461,0.313,2.137,10.616,0,0,0.003
Rb,37,4.353,1.017,2.871,3.514,0,154.533,0.485,5.122,25.929,0,0,0.022
Rb1+,37,20.889,1.376,4.168,4.551,0,517.741,0.658,8.758,75.721,0,0,0.052
Sr,38,5.135,1.01,2.938,4.007,0,116.292,0.47,4.963,26.868,0,0,0.019
Sr2+,38,43.433,1.508,4.499,9.526,0,572.429,0.708,9.667,102.522,0,0,0.07
Y,39,4.642,0.976,2.871,4.159,0,99.298,0.445,4.567,24.096,0,0,0.017
Y3+,39,66.164,1.653,4.839,14.877,0,593.682,0.766,10.642,111.893,0,0,0.089
Zr,40,4.151,0.957,2.852,4.178,0,89.731,0.426,4.312,22.129,0,0,0.015
Zr4+,40,88.832,1.831,5.326,20.406,0,606.834,0.84,12.06,118.203,0,0,0.108
Nb,41,2.985,0.937,2.822,3.909,0,85.635,0.409,4.069,19.497,0,0,0.013
Nb3+,41,65.614,1.697,5.089,14.628,0,583.555,0.754,10.283,107.761,0,0,0.093
Nb5+,41,112.142,2.063,6.066,26.373,0,622.554,0.946,14.178,125.342,0,0,0.126
Mo,42,2.625,0.934,2.866,3.825,0,82.593,0.4,3.959,18.676,0,0,0.012
Mo3+,42,65.604,1.727,5.141,14.542,0,581.818,0.753,10.108,106.792,0,0,0.096
Mo5+,42,112.011,2.063,6.104,26.21,0,619.479,0.923,13.553,123.537,0,0,0.126
Mo6+,42,136.072,2.31,7.109,32.755,0,639.79,1.063,16.752,133.099,0,0,0.141
Tc,43,3.114,0.929,2.894,3.897,0,74.66,0.389,3.828,18.356,0,0,0.012
Ru,44,2.2,0.916,2.873,3.548,0,74.517,0.377,3.643,16.48,0,0,0.011
Ru3+,44,65.252,1.747,5.147,14.384,0,576.705,0.732,9.45,104.994,0,0,0.097
Ru4+,44,88.372,1.935,5.52,20,0,597.49,0.819,11,113.874,0,0,0.115
Rh,45,1.932,0.921,2.958,3.413,0,75.303,0.371,3.603,16.371,0,0,0.014
Rh3+,45,65.214,1.765,5.112,14.324,0,575.193,0.725,9.174,104.318,0,0,0.097
Rh4+,45,88.302,1.96,5.487,19.894,0,595.487,0.813,10.722,112.857,0,0,0.116
Pd,46,1.413,0.784,2.175,3.199,0,37.395,0.31,2.588,9.848,0,0,0.005
Pd2+,46,42.759,1.623,4.835,9.139,0,549.867,0.651,7.858,92.114,0,0,0.079
Pd4+,46,87.908,1.986,5.438,19.778,0,592.089,0.808,10.466,111.946,0,0,0.118
Ag,47,1.713,0.907,2.939,3.105,0,70.45,0.353,3.325,14.732,0,0,0.009
Ag1+,47,20.403,1.446,4.535,4.481,0,490.007,0.567,6.521,64.417,0,0,0.058
Ag2+,47,42.702,1.637,4.77,9.085,0,548.663,0.644,7.611,92.04,0,0,0.079
Cd,48,2.19,0.906,2.945,3.183,0,62.472,0.347,3.225,14.804,0,0,0.009
Cd2+,48,42.748,1.653,4.693,9.051,0,548.602,0.639,7.382,92.045,0,0,0.079
In,49,2.625,0.967,3.204,3.626,0,76.06,0.365,3.461,18.415,0,0,0.012
In3+,49,65.092,1.858,4.847,14.169,0,571.695,0.708,8.314,102.705,0,0,0.101
Sn,50,2.882,0.953,3.115,3.901,0,66.558,0.354,3.269,17.617,0,0,0.011
Sn2+,50,42.25,1.792,4.873,9.088,0,533.28,0.669,7.801,83.815,0,0,0.088
Sn4+,50,87.659,2.098,5.083,19.507,0,586.366,0.791,9.608,109.281,0,0,0.121
Sb,51,2.975,0.931,2.987,4.073,0,56.336,0.34,3.047,16.205,0,0,0.009
Sb3+,51,65.197,2.05,5.256,14.25,0,570.932,0.756,9.239,101.23,0,0,0.107
Sb5+,51,110.972,2.465,5.759,25.505,0,606.758,0.928,12.353,118.599,0,0,0.139
Te,52,3.074,0.905,2.841,4.167,0,48.129,0.325,2.817,14.617,0,0,0.008
I,53,2.929,0.892,2.745,4.334,0,43.268,0.315,2.663,13.708,0,0,0.007
I-1,53,-122.763,6.91,2.734,-23.906,0,3032.171,14.365,1.01,542.917,0,0,0.133
Xe,54,2.872,0.875,2.63,4.412,0,38.584,0.305,2.498,12.603,0,0,0.006
Cs,55,5.641,1.295,3.87,5.663,0,168.782,0.445,4.325,24.179,0,0,0.033
Cs1+,55,19.82,1.803,5.375,5.463,0,456.075,0.616,7.313,47.623,0,0,0.073
Ba,56,7.125,1.315,3.933,5.861,0,128.365,0.446,4.313,24.199,0,0,0.031
Ba2+,56,42.47,2.138,6.25,9.192,0,537.974,0.722,9.264,85.156,0,0,0.094
La,57,6.822,1.097,3.62,6.204,0,106.424,0.378,3.436,20.312,0,0,0.043
La3+,57,65.22,2.3,6.623,14.35,0,573.363,0.768,10.063,102.573,0,0,0.109
Ce,58,5.85,1.376,4.124,5.991,0,113.777,0.45,4.424,25.207,0,0,0.04
Ce3+,58,65.136,2.309,6.54,14.301,0,572.085,0.757,9.844,102.317,0,0,0.108
Ce4+,58,87.734,2.444,6.971,19.683,0,589.003,0.807,10.758,110.645,0,0,0.125
Pr,59,6.409,1.334,3.882,5.306,0,117.398,0.43,4.048,22.279,0,0,0.029
Pr3+,59,65.205,2.319,6.447,14.296,0,572.491,0.748,9.645,102.274,0,0,0.108
Pr4+,59,87.943,2.459,6.867,19.69,0,589.756,0.798,10.577,110.447,0,0,0.125
Nd,60,6.228,1.344,3.854,5.129,0,114.834,0.426,3.969,21.81,0,0,0.028
Nd3+,60,65.148,2.328,6.351,14.251,0,571.628,0.738,9.461,102.115,0,0,0.108
Pm,61,6.025,1.36,3.843,4.963,0,112.856,0.424,3.927,21.6,0,0,0.027
Pm3+,61,65.024,2.334,6.247,14.201,0,570.299,0.728,9.275,101.794,0,0,0.107
Sm,62,5.858,1.366,3.801,4.819,0,110.724,0.42,3.843,21.183,0,0,0.027
Sm3+,62,64.996,2.341,6.146,14.159,0,569.263,0.718,9.108,101.522,0,0,0.107
Eu,63,5.604,1.392,3.82,4.721,0,110.928,0.421,3.845,21.594,0,0,0.025
Eu2+,63,42.534,2.207,5.759,9.065,0,541.827,0.665,8.125,87.869,0,0,0.089
Eu3+,63,65.031,2.349,6.044,14.141,0,569.491,0.71,8.958,101.394,0,0,0.107
Gd,64,5.217,1.405,3.787,4.816,0,96.512,0.415,3.816,20.72,0,0,0.023
Gd3+,64,64.962,2.357,5.944,14.12,0,568.385,0.701,8.818,101.186,0,0,0.107
Tb,65,5.284,1.413,3.766,4.452,0,107.388,0.415,3.74,21.13,0,0,0.026
Tb3+,65,65.089,2.365,5.847,14.151,0,568.953,0.693,8.693,101.057,0,0,0.107
Dy,66,5.182,1.421,3.709,4.285,0,103.807,0.411,3.672,20.495,0,0,0.024
Dy3+,66,64.737,2.369,5.748,14.051,0,566.075,0.684,8.556,100.659,0,0,0.106
Ho,67,5.012,1.379,3.544,4.412,0,86.953,0.393,3.414,18.523,0,0,0.019
Ho3+,67,64.803,2.378,5.658,14.03,0,566.189,0.676,8.458,100.646,0,0,0.106
Er,68,4.894,1.443,3.639,4.061,0,100.711,0.405,3.581,20.167,0,0,0.023
Er3+,68,64.948,2.387,5.57,14.068,0,567.98,0.67,8.37,100.894,0,0,0.106
Tm,69,4.774,1.45,3.595,3.949,0,98.69,0.401,3.523,19.872,0,0,0.022
Tm3+,69,64.794,2.392,5.48,14.029,0,566.424,0.662,8.269,100.59,0,0,0.106
Yb,70,4.624,1.463,3.569,3.861,0,98.054,0.399,3.498,19.9,0,0,0.021
Yb2+,70,42.334,2.246,5.134,8.931,0,539.714,0.611,7.305,88.702,0,0,0.086
Yb3+,70,64.857,2.4,5.395,14.04,0,566.903,0.655,8.193,100.686,0,0,0.106
Lu,71,4.45,1.444,3.478,4.079,0,84.664,0.389,3.351,18.906,0,0,0.019
Lu3+,71,64.853,2.403,5.311,14.019,0,566.629,0.647,8.1,100.454,0,0,0.106
Hf,72,4.104,1.427,3.396,4.224,0,76.01,0.379,3.221,17.769,0,0,0.017
Hf4+,72,87.29,2.58,5.609,19.241,0,580.239,0.69,9.156,106.756,0,0,0.126
Ta,73,3.748,1.418,3.344,4.32,0,70.207,0.372,3.131,16.85,0,0,0.016
Ta5+,73,109.901,2.785,6.089,24.722,0,592.446,0.741,10.592,112.367,0,0,0.146
W,74,3.452,1.408,3.295,4.366,0,65.57,0.365,3.043,15.906,0,0,0.015
W6+,74,133.51,3.012,6.817,30.705,0,608.669,0.801,12.476,118.938,0,0,0.165
Re,75,3.248,1.391,3.231,4.373,0,60.608,0.356,2.934,14.832,0,0,0.013
Os,76,3.024,1.381,3.19,4.37,0,56.982,0.348,2.855,14.011,0,0,0.012
Os4+,76,87.218,2.643,6.105,19.188,0,578.131,0.676,9.24,105.412,0,0,0.131
Ir,77,2.811,1.376,3.166,4.348,0,54.223,0.343,2.797,13.352,0,0,0.011
Ir3+,77,64.538,2.5,5.947,13.891,0,559.455,0.629,8.252,96.897,0,0,0.112
Ir4+,77,87.02,2.643,6.175,19.083,0,575.789,0.668,9.112,104.72,0,0,0.131
Pt,78,2.174,1.348,3.066,4.212,0,50.387,0.332,2.657,12.009,0,0,0.01
Pt2+,78,42.137,2.356,5.806,8.903,0,529.169,0.584,7.376,82.518,0,0,0.093
Pt4+,78,87.2,2.763,6.244,19.119,0,578.334,0.694,9.592,106.04,0,0,0.155
Au,79,1.994,1.345,3.064,4.163,0,48.63,0.327,2.618,11.55,0,0,0.009
Au1+,79,20.087,2.132,5.5,4.802,0,467.165,0.521,6.192,53.162,0,0,0.07
Au3+,79,64.738,2.501,6.026,13.886,0,560.803,0.616,7.991,97.01,0,0,0.112
Hg,80,2.27,1.357,3.134,4.195,0,47.992,0.326,2.641,11.706,0,0,0.009
Hg1+,80,19.858,2.134,5.538,5.019,0,459.34,0.516,6.12,50.944,0,0,0.071
Hg2+,80,42.074,2.35,5.845,8.807,0,529.002,0.571,7.098,83.251,0,0,0.092
Tl,81,2.61,1.47,3.613,4.392,0,64.497,0.349,3.065,14.762,0,0,0.013
Tl1+,81,19.862,2.141,5.593,5.176,0,456.484,0.512,6.077,48.994,0,0,0.072
Tl3+,81,64.437,2.494,6.029,13.765,0,557.836,0.602,7.657,96.348,0,0,0.112
Pb,82,2.909,1.469,3.636,4.573,0,60.255,0.345,3.03,14.85,0,0,0.013
Pb2+,82,41.858,2.407,6.081,8.854,0,520.104,0.573,7.23,78.061,0,0,0.097
Pb4+,82,86.775,2.649,6.254,18.872,0,571.412,0.635,8.317,102.692,0,0,0.133
Bi,83,3.192,1.465,3.644,4.784,0,56.775,0.34,2.982,14.85,0,0,0.012
Bi3+,83,64.12,2.58,6.359,13.689,0,551.16,0.611,7.953,93.36,0,0,0.117
Bi5+,83,109.291,2.843,6.59,24.17,0,582.547,0.679,9.257,107.544,0,0,0.155
Po,84,3.462,1.435,3.539,4.91,0,50.424,0.33,2.83,13.958,0,0,0.011
At,85,3.529,1.413,3.459,5.057,0,45.684,0.321,2.71,13.301,0,0,0.01
Rn,86,3.43,1.4,3.411,5.244,0,42.34,0.315,2.628,12.899,0,0,0.009
Fr,87,5.517,1.776,4.694,6.663,0,155.254,0.398,4.016,23.122,0,0,0.035
Ra,88,7.244,1.762,4.678,6.81,0,120.872,0.392,3.911,22.345,0,0,0.033
Ra2+,88,41.351,2.641,7.209,9.13,0,504.452,0.596,8.009,69.61,0,0,0.111
Ac,89,7.04,1.735,4.601,7.051,0,102.298,0.382,3.749,21.186,0,0,0.03
Ac3+,89,64.108,2.84,7.716,13.747,0,547.157,0.639,8.895,90.147,0,0,0.129
Th,90,6.594,1.706,4.509,7.251,0,89.501,0.372,3.585,19.932,0,0,0.027
Pa,91,6.346,1.73,4.635,6.803,0,95.871,0.374,3.634,19.828,0,0,0.028
U,92,5.991,1.741,4.7,6.66,0,95.173,0.373,3.628,19.64,0,0,0.027
U3+,92,64.069,2.857,7.777,13.673,0,546.691,0.625,8.464,90.329,0,0,0.128
U4+,92,86.545,2.987,8.061,18.801,0,567.154,0.656,9.108,100.406,0,0,0.145
U6+,92,132.108,3.269,8.872,29.695,0,592.782,0.726,10.702,111.923,0,0,0.181
Np,93,5.86,1.728,4.672,6.45,0,91.511,0.367,3.528,18.791,0,0,0.026
Pu,94,5.615,1.75,4.789,5.987,0,100.875,0.368,3.565,18.854,0,0,0.027
Am,95,5.418,1.75,4.804,5.816,0,98.632,0.365,3.513,18.476,0,0,0.027
Cm,96,5.295,1.729,4.72,5.923,0,86.326,0.358,3.382,17.716,0,0,0.024
Bk,97,5.161,1.729,4.72,5.75,0,84.294,0.355,3.327,17.349,0,0,0.024
Cf,98,5.471,1.628,4.373,5.464,0,72.911,0.329,2.957,14.58,0,0,0.029