Table 6. Single gas (CO2 or H2) adsorption performance of MXene structures having long interlayer distance at 35ºC and 0.1, 1, and 10 bar.

MXene CO2/H2 Selectivity %R APS
1 bar 250°C PSA VSA PSA VSA
(CrV)3C2 5.22 90.91 90.12 3.049 0.246
(Mo0.66Y0.33)2CO2 3.09 90.79 90.14 0.849 0.071
(TiV)3C2 5.02 90.61 90.05 3.079 0.267
(TiV)C(OH)2 4.03 91.24 90.13 1.963 0.146
(TiV)CF2 2.94 90.74 90.07 1.205 0.101
(TiV)CO2 3.12 90.84 90.19 1.300 0.107
(W0.66Y0.33)2CO2 4.38 91.02 90.16 1.082 0.086
Cr2C 2.65 90.66 90.08 1.303 0.111
Cr2C(OH)2 3.65 91.12 90.12 1.495 0.116
Cr2CBr2 14.05 94.33 90.45 18.592 0.554
Cr2CCl2 10.43 93.56 90.36 14.111 0.555
Cr2CF2 2.60 90.75 90.09 0.833 0.071
Cr2CFCl 4.00 91.03 90.09 1.879 0.148
Cr2CH2 1.92 90.39 90.10 0.512 0.047
Cr2CO2 4.23 91.42 90.07 1.925 0.135
Cr2CS2 22.57 93.32 90.91 68.051 2.883
Cr2HfCN 7.59 92.16 90.23 4.093 0.238
Cr2HfCNO2 11.94 93.85 90.38 7.292 0.263
Cr2MoCN 7.48 92.07 90.23 5.620 0.346
Cr2MoCNO2 11.24 93.75 90.36 8.708 0.321
Cr2N 2.02 90.47 90.04 0.610 0.055
Cr2N(OH)2 3.41 91.09 90.05 1.261 0.098
Cr2Nb2C3 4.91 91.39 90.10 1.857 0.133
Cr2NbCN 7.61 92.09 90.17 5.856 0.357
Cr2NbCNO2 11.53 93.79 90.38 9.249 0.338
Cr2NF2 2.27 90.62 90.08 0.587 0.051
Cr2NH2 2.08 90.54 90.04 0.538 0.048
Cr2NO2 2.88 90.88 90.11 1.003 0.083
Cr2Ta2C3 4.14 91.15 90.10 0.012 0.001
Cr2TaC2 2.43 90.61 90.06 0.007 0.001
Cr2TaCN 7.68 92.13 90.13 0.073 0.004
Cr2TaCNO2 11.62 93.82 90.38 0.132 0.005
Cr2Ti2C3 5.58 91.53 90.18 3.304 0.229
Cr2TiC2 2.79 90.69 90.17 0.901 0.077
Cr2TiC2(OH)2 7.43 92.15 90.28 3.874 0.236
Cr2TiC2F2 9.22 93.09 90.29 7.939 0.370
Cr2TiC2O2 7.82 92.75 90.26 5.124 0.259
Cr2TiCN 7.78 92.12 90.14 7.859 0.479
Cr2TiCNO2 11.22 93.74 90.36 10.813 0.403
Cr2V2C3 5.76 91.63 90.08 3.421 0.237
Cr2VC2 2.82 90.70 90.06 0.894 0.075
Cr2VCN 7.82 92.06 90.21 7.765 0.469
Cr2VCNO2 11.05 93.70 90.41 10.499 0.399
Cr2ZrCN 7.46 92.06 90.24 5.581 0.339
Cr2ZrCNO2 12.01 93.89 90.35 9.940 0.352
Cr3C2 3.54 90.76 90.12 1.566 0.134
Cr3C2(OH)2 4.75 91.13 90.09 1.593 0.122
Cr3C2F2 3.30 90.95 90.19 0.768 0.062
Cr3C2H2 4.14 91.24 90.16 1.423 0.109
Cr3C2O2 4.24 91.31 90.06 1.364 0.098
Cr3CN 7.64 92.01 90.20 7.293 0.449
Cr3CNO2 11.41 93.67 90.41 11.230 0.426
Cr3N2 2.48 90.74 89.98 0.553 0.048
Cr3N2(OH)2 14.42 93.92 90.49 15.343 0.532
Cr3N2H2 4.32 91.29 90.16 1.558 0.117
Cr3N2O2 4.57 91.41 90.19 1.289 0.093
Cr4C3 3.93 90.90 90.08 1.537 0.123
Cr4C3(OH)2 4.37 91.27 90.17 1.155 0.087
Cr4C3F2 3.14 90.77 90.12 0.609 0.050
Cr4C3H2 3.55 90.94 90.08 0.824 0.065
Cr4C3O2 4.22 91.27 90.15 1.101 0.081
Cr4N3 2.41 90.31 90.06 0.549 0.051
Cr4N3(OH)2 3.84 91.00 90.11 0.847 0.067
Cr4N3F2 2.70 90.68 90.06 0.432 0.037
Cr4N3H2 3.10 90.83 90.03 0.580 0.048
Cr4N3O2 3.32 90.84 90.09 0.660 0.054
CrMoCF2 2.98 90.78 90.14 0.931 0.078
CrWCF2 3.34 90.97 90.08 0.792 0.063
Hf2C 2.55 90.57 90.03 0.460 0.040
Hf2C(OH)2 3.31 90.91 90.14 0.487 0.038
Hf2CF2 2.65 90.81 90.03 0.351 0.030
Hf2CF-(model2) 2.79 90.78 90.06 0.415 0.035
Hf2CF-(model3) 2.58 90.48 90.10 0.507 0.045
Hf2CF-(model4) 2.56 90.58 90.04 0.444 0.039
Hf2CO2 3.44 90.90 90.02 0.654 0.054
Hf2CO-(model2) 2.65 90.80 90.22 0.324 0.028
Hf2CO-(model3) 2.71 90.51 90.02 0.499 0.044
Hf2CO-(model4) 2.95 90.56 90.01 0.609 0.054
Hf2CrCN 6.12 91.77 90.16 1.848 0.120
Hf2CrCNO2 7.83 92.50 90.26 1.919 0.106
Hf2MoCN 6.02 91.74 90.24 1.576 0.106
Hf2MoCNO2 8.11 92.39 90.35 1.821 0.102
Hf2N 2.17 90.54 90.06 0.314 0.028
Hf2N(OH)2 3.66 90.98 90.13 0.527 0.042
Hf2NbCN 6.06 91.78 90.18 1.617 0.106
Hf2NbCNO2 8.03 92.45 90.30 1.824 0.100
Hf2NF2 2.54 90.75 90.03 0.271 0.023
Hf2NF-(model2) 2.83 90.81 90.06 0.407 0.034
Hf2NF-(model4) 3.69 90.80 90.07 0.968 0.080
Hf2NO2 3.12 90.86 90.10 0.511 0.042
Hf2TaCN 6.28 91.85 90.19 0.045 0.003
Hf2TaCNO2 8.14 92.48 90.26 0.052 0.003
Hf2TiCN 6.21 91.81 90.11 1.863 0.118
Hf2TiCNO2 7.93 92.46 90.24 1.971 0.109
Hf2VCN 6.16 91.79 90.21 1.850 0.120
Hf2VCNO2 7.84 92.44 90.17 1.928 0.105
Hf2ZrCN 6.17 91.79 90.25 1.632 0.107
Hf2ZrCNO2 8.33 92.44 90.27 1.925 0.106
Hf3C2 3.32 90.70 90.03 0.501 0.042
Hf3C2(OH)2 4.36 90.50 90.08 0.492 0.044
Hf3C2F2 3.19 90.80 90.02 0.301 0.025
Hf3C2H2 2.20 90.21 89.94 0.112 0.011
Hf3C2O2 4.30 91.21 90.14 0.599 0.045
Hf3CN 3.32 90.75 90.04 0.485 0.041
Hf3CNO2 4.74 91.44 90.18 0.732 0.053
Hf3N2 2.67 90.67 90.16 0.268 0.023
Hf3N2(OH)2 4.76 90.48 90.06 0.525 0.047
Hf3N2F2 3.12 90.72 90.04 0.241 0.020
Hf3N2H2 2.68 90.38 90.12 0.161 0.015
Hf3N2O2 3.88 91.04 90.21 0.455 0.036
Hf4C3 2.52 90.49 90.06 0.204 0.018
Hf4C3(OH)2 3.54 90.82 90.17 0.321 0.026
Hf4C3F2 3.27 90.76 90.08 0.255 0.021
Hf4C3H2 2.61 90.30 90.19 0.127 0.012
Hf4C3O2 4.58 91.46 90.23 0.547 0.040
Hf4N3 2.59 90.47 90.07 0.205 0.018
Hf4N3(OH)2 4.01 90.63 90.07 0.321 0.027
Hf4N3F2 2.98 90.65 90.09 0.191 0.016
Hf4N3H2 2.45 90.39 90.05 0.108 0.010
Hf4N3O2 3.92 91.15 90.12 0.378 0.029
HfCrNO2 3.11 90.95 90.13 0.608 0.049
Mn2C 2.69 90.65 90.18 1.311 0.111
Mn2C(OH)2 3.55 91.17 90.14 1.378 0.105
Mn2CF2 2.54 90.72 90.01 0.702 0.059
Mn2CO2 3.16 90.98 90.09 1.190 0.098
Mn2N 2.03 90.55 90.12 0.554 0.048
Mn2N(OH)2 2.96 90.92 90.02 0.962 0.078
Mn2NF2 2.23 90.57 90.14 0.545 0.048
Mn2NO2 2.94 90.89 90.02 0.950 0.080
Mn3C2 3.61 90.76 90.11 1.563 0.130
Mn3C2(OH)2 5.15 91.17 90.24 1.735 0.132
Mn3C2F2 3.27 91.02 90.19 0.730 0.057
Mn3C2O2 4.20 91.31 90.15 1.286 0.097
Mn3N2 2.57 90.49 90.08 0.800 0.071
Mn3N2(OH)2 4.63 90.92 90.11 1.325 0.111
Mn3N2F2 2.84 90.84 90.02 0.541 0.044
Mn4C3 3.93 90.90 90.09 1.482 0.120
Mn4C3(OH)2 4.91 91.44 90.15 1.305 0.094
Mn4C3F2 3.22 90.86 90.12 0.574 0.047
Mn4C3O2 3.90 91.10 90.20 0.934 0.074
Mn4N3 2.80 90.66 90.16 0.521 0.045
Mn4N3(OH)2 4.52 91.21 90.18 1.038 0.077
Mn4N3O2 3.30 90.85 90.07 0.618 0.051
Mo1.33C 3.89 90.38 90.06 2.689 0.249
Mo2C 3.00 90.66 90.04 1.079 0.094
Mo2C(NCS)2 20.99 88.77 91.00 34.264 4.307
Mo2C(OCN)2 9.08 93.20 90.35 5.961 0.269
Mo2C(OH)2 3.12 90.97 90.09 0.787 0.063
Mo2C(SCN)2 12.38 92.86 90.39 10.376 0.502
Mo2CBr2 11.13 93.69 90.39 8.877 0.337
Mo2CCl2 7.80 92.83 90.29 5.561 0.273
Mo2CF2 2.51 90.68 90.03 0.569 0.049
Mo2CF-(model4) 3.53 90.74 90.12 1.362 0.114
Mo2CO2 3.73 91.20 90.18 0.979 0.073
Mo2CO-(model4) 2.99 90.86 90.10 0.749 0.062
Mo2CrCN 7.08 91.91 90.22 4.123 0.258
Mo2CrCNO2 10.16 93.44 90.31 5.785 0.234
Mo2CS2 20.74 93.97 90.81 39.488 1.377
Mo2Hf2C3O2 4.39 91.24 90.06 0.533 0.040
Mo2HfC2   2.19 90.52 90.07 0.263 0.023
Mo2HfC2O2 4.81 91.34 90.22 0.878 0.064
Mo2HfCN 6.71 91.98 90.23 2.400 0.149
Mo2HfCNO2 10.81 93.50 90.47 4.472 0.178
Mo2N 2.51 90.63 90.02 0.590 0.051
Mo2N(OH)2 5.36 91.47 90.15 1.625 0.112
Mo2Nb2C3   4.15 91.17 90.13 1.053 0.082
Mo2NbC2   2.36 90.60 90.03 0.373 0.033
Mo2NbCN 6.72 91.92 90.21 3.129 0.199
Mo2NbCNO2 10.37 93.54 90.36 5.312 0.213
Mo2NF2 3.09 91.01 89.97 0.529 0.042
Mo2NO2 3.49 91.20 90.14 0.813 0.061
Mo2ScC2   2.39 90.64 90.07 0.462 0.040
Mo2ScC2O2 4.72 91.31 90.21 1.186 0.087
Mo2Ta2C3   3.81 91.07 90.08 0.010 0.001
Mo2TaCN 2.25 90.60 90.12 0.006 0.001
Mo2TaCNO2 6.75 91.92 90.18 0.053 0.003
Mo2TaC2   10.45 93.47 90.43 0.099 0.004
Mo2Ti2C3   4.89 91.40 90.06 1.830 0.131
Mo2Ti2C3(OH)1.5F0.5 6.64 92.20 90.32 2.129 0.127
Mo2Ti2C3O1.5F0.5 4.69 91.56 90.13 1.121 0.077
Mo2Ti2C3O2 4.45 91.31 90.23 0.930 0.069
Mo2TiC2   2.48 90.61 90.00 0.482 0.042
Mo2TiC2(O1.5F0.5) 5.08 87.88 89.92 1.425 0.216
Mo2TiC2(OH)2   6.65 91.78 90.08 2.356 0.155
Mo2TiC2F2 6.52 92.22 90.16 3.144 0.185
Mo2TiC2O2 4.87 91.47 90.25 1.323 0.093
Mo2TiCN 6.99 91.94 90.16 4.005 0.250
Mo2TiCNO2 10.27 93.50 90.37 5.976 0.238
Mo2V2C3   4.90 91.34 90.14 1.786 0.129
Mo2VC2   2.50 90.66 89.99 0.480 0.041
Mo2VCN 7.00 91.96 90.22 4.046 0.252
Mo2VCNO2 10.15 93.42 90.37 5.815 0.240
Mo2Zr2C3O2 4.36 91.24 90.11 0.729 0.053
Mo2ZrC2 2.26 90.58 90.03 0.351 0.030
Mo2ZrC2O2 4.95 91.58 90.17 1.291 0.089
Mo2ZrCN 6.67 91.97 90.24 3.095 0.195
Mo2ZrCNO2 10.62 93.52 90.35 5.453 0.218
Mo3C2 4.09 91.02 90.07 1.120 0.087
Mo3C2(OH)2 7.80 90.50 90.18 2.150 0.191
Mo3C2F2 4.12 90.92 90.03 0.615 0.050
Mo3C2H2   4.24 91.12 90.20 0.892 0.069
Mo3C2O2 5.83 91.73 90.21 1.473 0.098
Mo3CN 4.77 91.27 90.17 1.683 0.127
Mo3N2 3.03 90.85 90.13 0.515 0.043
Mo3N2(OH)2 8.53 90.39 90.14 2.381 0.217
Mo3N2F2 3.97 90.79 90.02 0.513 0.043
Mo3N2H2 3.35 91.02 90.08 0.544 0.042
Mo3N2O2 4.91 91.10 90.32 0.893 0.070
Mo4C3 4.45 91.19 90.08 1.226 0.091
Mo4C3(OH)2 4.43 90.99 90.13 0.711 0.056
Mo4C3F2 3.26 90.81 90.13 0.413 0.034
Mo4C3O2 4.41 91.37 90.18 0.783 0.056
Mo4N3 3.01 90.61 90.12 0.463 0.040
Mo4N3(OH)2 3.50 90.80 90.16 0.478 0.040
Mo4N3F2 2.80 90.56 90.17 0.330 0.029
Mo4N3H2 2.71 90.69 90.04 0.230 0.019
Mo4N3O2 3.31 90.80 90.12 0.509 0.043
MoCrC 2.04 90.52 89.99 0.626 0.054
MoCrCO-(model4) 3.38 90.96 90.09 1.138 0.092
MoWC 1.99 90.49 90.08 0.332 0.029
MoWC(NCO)2 7.77 92.77 90.29 3.359 0.167
MoWC(OCN)2 9.12 93.24 90.37 4.667 0.203
MoWC(SCN)2 12.44 93.21 90.47 8.355 0.362
MoWCCl2 10.11 93.48 90.31 7.439 0.305
MoWCF2 0.91 89.78 89.97 0.109 0.011
MoWCO2-(model2) 3.42 91.00 90.11 0.676 0.054
Nb0.4V1.6C 16.92 85.22 89.20 65.747 14.821
Nb0.8V1.2C 7.34 88.08 89.56 11.298 1.571
Nb1.2V0.8C 5.37 90.58 90.07 5.737 0.502
Nb1.33C 26.48 39.09 40.37 57.152 218.015
Nb1.6V0.4C 3.46 90.25 90.16 2.210 0.210
Nb2C 2.72 90.64 90.08 0.957 0.082
Nb2C(OH)2 3.40 90.95 90.01 0.875 0.069
Nb2CF2 2.64 90.75 90.03 0.583 0.049
Nb2CO2 3.33 90.90 90.02 0.991 0.079
Nb2CrCN 7.41 92.01 90.20 4.689 0.286
Nb2CrCNO2 8.81 93.06 90.22 4.192 0.191
Nb2HfCN 7.07 92.04 90.22 2.807 0.175
Nb2HfCNO2 9.38 93.01 90.34 3.193 0.151
Nb2MoCN 7.15 91.97 90.23 3.681 0.228
Nb2MoCNO2 8.96 93.00 90.29 3.710 0.177
Nb2N 2.27 90.54 90.04 0.628 0.054
Nb2N(OH)2   4.43 91.25 90.08 1.234 0.091
Nb2NF2 2.88 90.86 90.00 0.515 0.042
Nb2NH2   1.76 90.34 90.07 0.301 0.027
Nb2NO2 3.12 90.87 90.19 0.846 0.068
Nb2Ta2C3 3.93 91.06 90.12 0.011 0.001
Nb2TaCN 7.60 92.08 90.23 0.070 0.004
Nb2TaCNO2 9.30 93.10 90.26 0.074 0.003
Nb2TiCN 7.08 91.97 90.16 4.337 0.272
Nb2TiCNO2 8.91 92.97 90.39 4.284 0.202
Nb2VCN 7.10 91.89 90.22 4.333 0.276
Nb2VCNO2 8.73 93.01 90.28 4.148 0.196
Nb2W2C3 4.53 91.24 90.11 0.880 0.065
Nb2Zr2C3 3.97 91.04 90.03 1.012 0.081
Nb2ZrCN 7.21 92.07 90.15 3.737 0.229
Nb2ZrCNO2 8.99 92.98 90.37 3.757 0.180
Nb3C2 3.68 90.91 90.19 1.115 0.090
Nb3C2(OH)2 4.87 90.69 90.04 1.042 0.089
Nb3C2F2 3.42 90.90 90.20 0.563 0.045
Nb3C2H2 2.98 90.59 89.99 0.395 0.035
Nb3C2O2 4.43 91.31 90.15 1.076 0.081
Nb3CN 4.62 91.15 90.19 1.687 0.129
Nb3CNO2 8.95 93.00 90.27 3.755 0.181
Nb3N2 2.88 90.81 90.11 0.502 0.042
Nb3N2(OH)2 7.46 90.36 90.12 1.918 0.175
Nb3N2F2 3.79 90.75 90.07 0.513 0.044
Nb3N2H2 3.33 90.77 90.02 0.477 0.039
Nb3N2O2 4.13 91.07 90.20 0.818 0.063
Nb4C3 3.74 91.00 90.16 0.871 0.070
Nb4C3(OH)2 5.48 90.81 90.24 0.989 0.081
Nb4C3F2 3.50 90.72 90.10 0.429 0.036
Nb4C3H2 2.85 90.54 90.15 0.288 0.025
Nb4C3O2 4.45 91.36 90.09 0.838 0.061
Nb4N3 2.84 90.52 90.02 0.471 0.042
Nb4N3(OH)2 3.78 90.82 90.11 0.540 0.045
Nb4N3F2 2.89 90.58 90.08 0.336 0.029
Nb4N3O2 3.82 91.07 90.15 0.625 0.049
Nb5C4(OH)2 6.63 90.59 90.15 1.110 0.097
Nb5C4F2 3.45 90.72 90.13 0.332 0.028
Nb5C4O2 4.59 91.40 90.22 0.655 0.047
NbCrN(NCO)2 11.66 93.64 90.42 10.150 0.391
NbCrN(NCS)2 20.56 73.19 92.14 30.327 26.131
NbCrN(OCN)2 9.59 93.37 90.37 7.746 0.330
NbCrN(SCN)2 13.54 93.16 90.48 14.176 0.643
NbCrNBr2 16.46 94.53 90.49 21.675 0.600
NbCrNCl2 11.15 93.64 90.38 13.543 0.520
NbCrNF2 3.10 90.81 90.04 1.013 0.085
NbMoN(NCO)2 7.15 92.58 90.34 3.737 0.196
NbMoN(NCS)2 21.49 89.30 91.06 36.004 4.083
NbMoN(OCN)2 6.30 90.15 90.08 1.629 0.157
NbMoN(SCN)2 13.27 93.05 90.47 11.843 0.551
NbMoNBr2 13.78 94.30 90.40 14.180 0.435
NbMoNCl2 9.42 93.24 90.34 8.424 0.365
NbMoN(CN)2 4.88 91.61 90.13 1.936 0.133
NbMoNF2 3.22 90.80 90.17 0.941 0.077
NbWN(NCO)2 7.40 92.68 90.29 3.070 0.160
NbWN(NCS)2 21.48 89.28 91.11 28.573 3.308
NbWN(OCN)2 8.58 93.09 90.29 4.141 0.188
NbWN(SCN)2 13.16 93.42 90.43 9.358 0.380
NbWNBr2 14.75 94.41 90.50 12.841 0.375
NbWNCl2 9.68 93.35 90.22 6.752 0.288
NbWN(CN)2 3.67 91.00 90.15 0.927 0.074
NbWNF2 3.06 90.73 90.12 0.681 0.057
Sc2C 1.79 90.48 90.01 0.815 0.073
Sc2C(CN)2 3.25 90.82 90.12 1.787 0.147
Sc2C(NCO)2 7.27 92.36 90.23 5.430 0.303
Sc2C(NCS)2 19.75 84.74 91.00 41.573 10.074
Sc2C(OCI)2 12.18 93.96 90.37 17.949 0.625
Sc2C(OCN)2 9.26 92.83 90.26 8.305 0.403
Sc2C(OH)2 2.91 90.87 90.04 1.131 0.093
Sc2C(SCN)2 9.55 92.80 90.42 9.810 0.481
Sc2CBr2 8.42 93.08 90.26 7.471 0.350
Sc2CCl2 7.56 92.70 90.35 8.475 0.430
Sc2CF2 2.40 90.64 90.02 0.841 0.074
Sc2CF2 -(model2) 3.30 90.83 90.01 1.612 0.128
Sc2CF2 -(model3) 3.09 90.64 90.03 1.768 0.152
Sc2CF2 -(model4) 3.73 90.83 90.09 2.648 0.219
Sc2CO2 -(model3) 3.06 90.67 90.13 1.771 0.151
Sc2CO2 -(model4) 2.93 90.82 90.13 1.326 0.110
Sc2N 1.59 90.35 90.04 0.549 0.051
Sc2N(OH)2 2.90 90.83 90.14 1.071 0.090
Sc2NF2 2.28 90.62 90.09 0.682 0.060
Sc2NF2 -(model3) 3.29 90.69 90.11 1.946 0.166
Sc2NF2 -(model4) 3.02 90.83 90.02 1.401 0.117
Sc2NO2 2.80 90.69 90.05 1.211 0.102
Sc2NO2 -(model2) 3.34 91.10 90.04 1.381 0.108
Sc3C2 2.31 90.46 90.05 0.832 0.073
Sc3C2(OH)2 3.66 90.52 90.12 1.098 0.096
Sc3C2Br2 3.41 90.82 90.02 0.596 0.050
Sc3C2F2 2.97 90.75 90.05 0.739 0.062
Sc3C2O2 3.63 90.80 90.14 1.639 0.134
Sc3N2 1.92 90.42 90.09 0.482 0.043
Sc3N2(OH)2 3.95 90.56 90.06 1.141 0.100
Sc3N2F2 2.70 90.67 89.97 0.579 0.050
Sc3N2O2 3.24 90.82 90.19 1.009 0.083
Sc4C3 2.72 90.50 90.00 0.918 0.082
Sc4C3(OH)2 3.92 90.47 90.13 0.961 0.087
Sc4C3F2 3.02 90.58 90.20 0.629 0.055
Sc4C3O2 3.92 91.09 90.01 1.188 0.092
Sc4N3 1.96 90.35 89.99 0.384 0.034
Sc4N3(OH)2 3.70 90.59 90.12 0.827 0.071
Sc4N3F2 2.71 90.61 90.02 0.479 0.042
Sc4N3O2 3.36 90.76 90.16 0.834 0.069
ScCrC(OCN)2 8.79 93.18 90.26 8.368 0.366
ScCrC(OH)2 4.18 91.37 90.28 2.090 0.155
ScCrCF2 2.99 90.82 90.04 1.237 0.102
ScHfN(SCN)2 10.53 92.65 90.32 7.049 0.367
ScHfNO2 2.94 90.71 90.09 0.694 0.059
ScNbCO2 2.99 90.78 90.07 1.033 0.086
ScTaCO2 3.17 90.81 90.02 0.012 0.001
ScTiNO2 3.07 90.94 90.15 1.235 0.099
ScVCO2 2.93 90.85 90.16 1.212 0.100
ScYC(CN)2 3.40 90.94 90.12 1.346 0.108
ScYC(NCO)2 5.64 91.91 90.17 3.197 0.202
ScYC(NCS)2 18.37 91.53 90.65 33.728 2.374
ScYC(OCI)2 6.98 92.59 90.23 5.304 0.279
ScYC(OCN)2 6.56 92.34 90.22 4.207 0.240
ScYC(OH)2 3.26 90.97 90.13 1.132 0.090
ScYC(SCN)2 9.74 92.55 90.27 8.572 0.454
ScYCBr2 8.18 92.87 90.23 6.050 0.298
ScYCCl2 6.00 92.10 90.25 4.609 0.281
ScYCF2 2.84 90.61 90.12 1.076 0.094
ScZrN(SCN)2 11.47 92.84 90.43 11.126 0.547
ScZrNO2 3.12 90.81 90.13 1.112 0.089
Ta2C 3.19 90.65 90.13 0.007 0.001
Ta2C(OH)2 4.46 91.26 90.07 0.009 0.001
Ta2CF2 2.73 90.77 90.11 0.004 0.000
Ta2CO2 3.51 91.05 90.04 0.007 0.001
Ta2CrCN 6.92 91.91 90.21 0.029 0.002
Ta2CrCNO2 8.09 92.69 90.29 0.027 0.001
Ta2HfCN 6.64 91.94 90.18 0.026 0.002
Ta2HfCNO2 8.50 92.58 90.27 0.029 0.002
Ta2MoCN 6.69 91.94 90.18 0.027 0.002
Ta2MoCNO2 8.22 92.65 90.28 0.028 0.001
Ta2N 2.61 90.63 90.23 0.005 0.000
Ta2N(OH)2 4.84 91.30 90.17 0.009 0.001
Ta2NbCN 6.73 91.91 90.13 0.027 0.002
Ta2NbCNO2 8.21 92.70 90.30 0.028 0.001
Ta2NF2 3.13 91.00 90.12 0.004 0.000
Ta2NH2 1.69 90.30 90.07 0.002 0.000
Ta2NO2 3.22 90.86 90.08 0.006 0.000
Ta2TiCN 6.76 91.90 90.15 0.027 0.002
Ta2TiCNO2 8.31 92.66 90.30 0.028 0.001
Ta2VCN 6.75 91.89 90.19 0.028 0.002
Ta2VCNO2 8.13 92.74 90.29 0.028 0.001
Ta2ZrCN 6.67 91.95 90.20 0.026 0.002
Ta2ZrCNO2 8.31 92.61 90.22 0.028 0.001
Ta3C2 4.28 91.10 90.19 0.008 0.001
Ta3C2(OH)2 6.18 90.74 90.12 0.010 0.001
Ta3C2F2 3.90 90.97 90.09 0.004 0.000
Ta3C2H2 2.73 90.45 89.97 0.002 0.000
Ta3C2O2 4.76 91.45 90.16 0.008 0.001
Ta3CN 3.73 90.85 90.12 0.006 0.001
Ta3CNO2 8.42 92.63 90.29 0.019 0.001
Ta3N2 3.42 90.94 90.08 0.004 0.000
Ta3N2(OH)2 8.32 90.27 90.14 0.015 0.001
Ta3N2F2 4.16 90.79 90.14 0.004 0.000
Ta3N2H2 2.78 90.47 90.08 0.002 0.000
Ta3N2O2 4.43 91.29 90.23 0.006 0.000
Ta4C3 4.46 91.27 90.11 0.007 0.001
Ta4C3(OH)2 5.62 91.00 90.11 0.007 0.001
Ta4C3F2 3.77 90.95 90.15 0.003 0.000
Ta4C3H2 2.71 90.45 90.12 0.002 0.000
Ta4C3O2 4.84 91.60 90.16 0.006 0.000
Ta4N3 3.23 90.76 90.05 0.004 0.000
Ta4N3(OH)2 4.06 90.90 90.09 0.004 0.000
Ta4N3F2 3.01 90.65 90.06 0.002 0.000
Ta4N3H2 2.58 90.53 90.07 0.001 0.000
Ta4N3O2 4.14 91.24 90.15 0.005 0.000
TaCrN(OCN)2 8.35 93.03 90.27 0.079 0.004
TaCrN(SCN)2 12.63 93.42 90.40 0.194 0.008
TaCrNBr2 14.93 94.33 90.44 0.311 0.010
TaCrNCl2 10.40 93.59 90.39 0.148 0.006
TaCrNF2 2.97 90.75 90.08 0.011 0.001
TaMoN(NCO)2 6.40 92.29 90.23 0.048 0.003
TaMoN(NCS)2 20.71 90.38 90.91 0.598 0.055
TaMoN(SCN)2 11.66 91.79 90.28 0.147 0.010
TaMoNBr2 12.17 94.00 90.40 0.215 0.007
TaMoNCl2 8.36 92.96 90.30 0.099 0.005
TaMoNF2 3.02 90.73 90.09 0.012 0.001
TaWN(CN)2 3.62 91.07 90.13 0.017 0.001
TaWN(NCO)2 6.51 92.34 90.25 0.049 0.003
TaWNBr2 13.01 94.16 90.45 0.245 0.008
TaWNCl2 9.74 93.43 90.34 0.131 0.005
Ti0.4Nb1.6C 6.34 91.05 90.09 5.807 0.446
Ti0.8Nb1.2C 9.84 91.83 90.16 13.763 0.895
Ti1.2Nb0.8C 15.37 89.35 90.11 36.107 3.984
Ti1.5Nb0.5C 3.56 90.35 89.95 2.773 0.257
Ti1.6Nb0.4C 5.14 88.37 89.76 6.479 0.883
Ti10C9F2 6.41 91.89 90.27 0.970 0.060
Ti10N9F2 4.49 91.43 90.07 0.442 0.032
Ti2C 2.10 90.48 90.20 0.947 0.084
Ti2C(OH)2 3.60 91.12 90.09 1.513 0.117
Ti2CCI2 2.29 90.63 90.16 0.548 0.048
Ti2CF2 2.50 90.69 90.09 0.766 0.066
Ti2CF2-(model2) 4.01 91.07 90.02 2.418 0.190
Ti2CF2-(model3) 4.04 90.87 90.10 2.716 0.218
Ti2CF2-(model4) 5.72 91.37 90.13 6.095 0.434
Ti2CO0.11F1.89 3.15 90.73 90.14 1.260 0.107
Ti2CO0.44F1.56 3.37 90.82 90.11 1.475 0.121
Ti2CO0.67F1.33 3.42 90.87 90.02 1.512 0.123
Ti2CO0.89F1.11 3.61 90.88 90.17 1.704 0.140
Ti2CO1.33F0.67 3.57 90.92 90.07 1.674 0.132
Ti2CO2 3.05 90.90 90.11 1.276 0.103
Ti2CO2-(model2) 3.54 91.02 90.06 1.699 0.134
Ti2CO2-(model3) 3.49 90.87 90.10 1.985 0.160
Ti2CrCN 8.20 92.14 90.20 9.004 0.534
Ti2CrCNO2 10.59 93.56 90.36 9.492 0.373
Ti2HfCN 8.19 92.27 90.22 5.125 0.300
Ti2HfCNO2 11.35 93.63 90.50 6.442 0.249
Ti2MoCN 8.09 92.16 90.18 6.937 0.411
Ti2MoCNO2 10.65 93.58 90.37 7.794 0.309
Ti2N 1.76 90.39 90.12 0.587 0.053
Ti2N(OH)2 3.37 91.07 90.16 1.306 0.104
Ti2Nb2C3 4.63 91.25 90.12 1.735 0.128
Ti2NbC2 2.47 90.62 90.04 0.626 0.053
Ti2NbCN 8.25 92.17 90.20 7.326 0.430
Ti2NbCNO2 10.80 93.57 90.37 8.040 0.312
Ti2NF2 2.29 90.62 90.01 0.632 0.054
Ti2NF2-(model2) 4.12 91.07 90.04 2.437 0.191
Ti2NO2 2.88 90.89 90.05 1.041 0.084
Ti2NO2-(model4) 4.21 90.95 90.12 3.726 0.302
Ti2NS2 2.39 90.67 90.04 0.567 0.048
Ti2Ta2C3 4.48 91.25 90.20 0.013 0.001
Ti2TaC2 2.38 90.58 90.08 0.007 0.001
Ti2TaCN 8.67 92.26 90.26 0.096 0.006
Ti2TaCNO2 10.87 93.63 90.41 0.111 0.004
Ti2VC2 2.72 90.65 90.02 0.902 0.078
Ti2VCN 8.00 92.11 90.20 8.669 0.540
Ti2VCNO2 10.56 93.54 90.37 9.437 0.374
Ti2ZrCN 8.21 92.24 90.24 7.216 0.414
Ti2ZrCNO2 10.99 93.61 90.33 8.253 0.321
Ti3C2 2.74 90.60 90.01 1.023 0.088
Ti3C2(O0.13F0.83(OH)1.04) 10.05 92.24 90.33 7.977 0.469
Ti3C2(O0.1F1.1(OH)0.8) 13.02 92.56 90.24 13.004 0.681
Ti3C2(O0.7F1.3) 5.19 91.55 90.09 2.119 0.147
Ti3C2(OH)2 5.39 90.89 90.19 2.059 0.165
Ti3C2Br2 3.86 91.00 90.09 0.722 0.056
Ti3C2CI2 3.23 90.88 90.20 0.673 0.055
Ti3C2F2 3.10 90.87 90.13 0.752 0.061
Ti3C2O2 3.97 91.17 90.16 1.327 0.101
Ti3C2Se2 2.77 90.61 90.05 0.334 0.029
Ti3C2Te2 2.64 90.40 90.06 0.221 0.020
Ti3CN 5.70 91.52 90.17 4.687 0.330
Ti3CNF2 11.02 93.49 90.44 11.805 0.472
Ti3CNO2 8.81 93.09 90.24 7.035 0.321
Ti3N2(OH)3 4.91 90.92 90.04 1.571 0.129
Ti3N2 2.15 90.50 90.03 0.539 0.048
Ti3N2F2 2.85 90.78 90.01 0.556 0.045
Ti3N2H2 3.70 91.07 90.17 1.096 0.086
Ti3N2O2 3.51 91.08 90.01 0.966 0.077
Ti4C3 2.82 90.53 90.02 0.843 0.074
Ti4C3(OH)2 4.38 91.01 90.12 1.168 0.093
Ti4C3F2 3.02 90.74 90.10 0.592 0.049
Ti4C3H2 2.48 90.65 89.95 0.389 0.033
Ti4C3O2 3.88 91.11 90.19 1.040 0.080
Ti4N3 2.11 90.38 90.03 0.392 0.036
Ti4N3(OH)2 5.88 92.06 90.20 2.045 0.124
Ti4N3F2 2.74 90.67 90.03 0.443 0.038
Ti4N3H2 2.48 90.61 90.06 0.363 0.032
Ti4N3O2 3.30 90.85 90.09 0.706 0.057
Ti5C4 (OH)2 5.15 90.99 90.19 1.244 0.100
Ti5C4F2 3.25 90.77 90.13 0.540 0.046
Ti5C4O2 4.27 91.31 90.25 0.996 0.074
Ti5N4F2 3.67 91.05 90.08 0.671 0.053
Ti6C5F2 6.58 92.31 90.30 1.887 0.105
Ti6N5F2 4.89 91.40 90.12 0.867 0.063
Ti7C6F2 5.00 91.56 89.96 0.821 0.057
Ti7N6F2 4.16 91.13 90.19 0.496 0.039
Ti8C7F2 5.87 91.49 90.25 0.959 0.065
Ti8N7F2 4.30 91.13 89.98 0.467 0.037
Ti9C8F2 5.97 91.87 90.25 0.942 0.060
Ti9N8F2 4.10 91.36 90.08 0.415 0.030
TiCrCO2 3.18 90.96 90.13 1.235 0.100
TiHfCO2 3.37 91.02 90.10 0.746 0.059
TiHfN(NO)2 2.65 90.52 90.09 0.515 0.045
TiMoCO2 2.83 90.91 90.04 0.784 0.064
TiNbC 1.82 90.35 90.03 0.679 0.063
TiVC 1.88 90.38 90.06 0.986 0.089
TiWCO2 2.89 90.87 90.00 0.559 0.046
TiZrCO2 3.37 90.98 90.11 1.279 0.103
V2C 2.40 90.55 90.07 1.107 0.097
V2C(OH)2 3.94 91.26 90.07 1.719 0.125
V2CBr2 2.08 90.51 89.93 0.322 0.029
V2CF(OH) 3.08 90.94 90.11 1.235 0.099
V2CF2 2.66 90.78 90.06 0.834 0.068
V2CO2 3.37 91.02 90.01 1.397 0.110
V2CrCN 8.24 92.14 90.20 8.815 0.511
V2CrCNO2 9.06 93.14 90.33 6.328 0.282
V2HfCN 8.43 92.26 90.26 5.194 0.295
V2HfCNO2 9.67 93.19 90.22 4.391 0.193
V2MoCN 8.14 92.17 90.30 6.896 0.409
V2MoCNO2 9.28 93.14 90.31 5.429 0.245
V2N 1.90 90.51 89.99 0.648 0.057
V2N(OH)2 3.26 91.07 90.06 1.226 0.094
V2Nb2C3 4.74 91.31 90.11 1.782 0.130
V2NbCN 8.37 92.15 90.28 7.314 0.432
V2NbCNO2 9.35 93.18 90.42 5.595 0.248
V2NF2 2.32 90.66 89.98 0.637 0.056
V2NO2 2.95 90.85 90.13 1.057 0.088
V2Ta2C3 4.13 91.10 90.15 0.012 0.001
V2TaC2 4.00 90.97 90.10 0.022 0.002
V2TaCN 8.69 92.30 90.25 0.097 0.006
V2TaCNO2 9.55 93.25 90.36 0.081 0.004
V2Ti2C3 5.42 91.46 90.18 3.226 0.229
V2TiC2 4.73 91.23 90.16 3.145 0.236
V2TiCN 7.99 92.11 90.21 8.421 0.503
V2TiCNO2 9.25 93.09 90.38 6.625 0.302
V2ZrCN 8.28 92.25 90.23 7.099 0.404
V2ZrCNO2 9.47 93.20 90.30 5.749 0.256
V3C2 3.26 90.71 90.13 1.343 0.113
V3C2(OH)2 6.49 91.24 90.24 2.651 0.200
V3C2Br2 2.94 90.73 90.06 0.370 0.032
V3C2CI2 4.46 91.35 90.10 1.353 0.098
V3C2F2 3.68 91.05 90.20 0.876 0.068
V3C2O2 4.50 91.42 90.18 1.547 0.109
V3CN 5.98 91.60 90.16 4.862 0.330
V3CNO2 8.97 93.12 90.33 7.157 0.328
V3N2 2.35 90.63 89.97 0.516 0.043
V3N2(OH)2 6.45 91.03 90.16 2.394 0.193
V3N2F2 3.50 90.98 90.07 0.689 0.054
V3N2H2 3.71 91.09 90.18 1.045 0.079
V3N2O2 3.82 91.21 90.14 1.035 0.077
V4C3 3.46 90.77 90.01 1.117 0.094
V4C3(OH)2 6.07 91.63 90.16 1.952 0.134
V4C3F2 3.30 90.90 90.04 0.646 0.053
V4C3H2 2.71 90.58 90.04 0.440 0.038
V4C3O2 4.27 91.34 90.18 1.170 0.085
V4N3 2.40 90.38 90.04 0.501 0.046
V4N3(OH)2 4.09 91.14 90.15 0.953 0.073
V4N3F2 2.75 90.66 90.10 0.449 0.038
V4N3H2 2.43 90.64 89.92 0.326 0.028
V4N3O2 3.42 90.92 90.13 0.721 0.059
VCrN(NCS)2 21.86 87.03 91.45 49.739 8.540
VCrN(SCN)2 14.79 93.30 90.48 19.390 0.824
VCrNBr2 18.26 94.53 90.56 29.668 0.809
VCrNF2 2.74 90.81 90.07 0.894 0.076
VMoN(NCO)2 7.82 92.80 90.32 5.101 0.255
VMoN(NCS)2 21.51 88.57 91.25 41.419 5.434
VMoN(OCN)2 9.03 93.22 90.37 6.862 0.303
VMoN(SCN)2 13.40 93.12 90.40 13.641 0.615
VMoNBr2 15.67 94.41 90.47 19.464 0.567
VMoNCI2 11.03 93.71 90.36 12.635 0.465
VNbC 1.81 90.35 89.99 0.659 0.060
VNbCF2-(model4) 3.30 90.76 90.10 1.339 0.111
VWN(NCO)2 6.61 92.40 90.25 2.758 0.154
VWN(OCN)2 8.95 93.20 90.29 5.033 0.222
VWNBr2 15.15 94.42 90.44 14.395 0.417
VWNCI2 11.30 93.80 90.36 9.790 0.353
VWNF2 2.86 90.83 90.08 0.582 0.049
W1.33C 23.76 45.46 64.41 28.361 119.684
W1.33C(OH)2 4.42 91.29 90.14 1.195 0.089
W1.33CO2 4.05 90.94 90.09 1.089 0.086
W2C 3.37 90.70 90.17 0.651 0.055
W2C(OH)2 4.93 91.36 90.18 0.858 0.063
W2CCl2 10.73 93.63 90.35 6.816 0.259
W2CF2 3.14 90.98 90.16 0.341 0.028
W2CO2 3.28 90.88 90.11 0.536 0.044
W2Hf2C3O2 4.53 91.31 90.10 0.440 0.032
W2HfC2 2.32 90.62 90.04 0.204 0.018
W2HfC2O2 5.61 91.60 90.21 0.816 0.055
W2N 2.73 90.70 90.06 0.370 0.031
W2N(OH)2 5.70 91.50 90.22 1.046 0.074
W2NF2 3.14 90.99 90.18 0.315 0.025
W2NO2 3.69 91.23 90.06 0.507 0.038
W2Ti2C3O2 4.59 91.45 90.23 0.662 0.047
W2TiC2O2 5.62 91.79 90.26 1.086 0.071
W2Zr2C3O2 4.50 91.34 90.18 0.560 0.042
W2ZrC2 2.44 90.61 90.02 0.259 0.022
W2ZrC2O2 4.98 91.75 90.16 0.893 0.059
W3C2 4.45 91.25 90.11 0.714 0.051
W3C2(OH)2 8.75 90.36 90.19 1.487 0.135
W3C2F2 4.39 90.83 90.10 0.381 0.031
W3C2O2 5.09 91.39 90.08 0.651 0.047
W3N2 3.33 90.91 90.14 0.323 0.026
W3N2(OH)2 9.59 90.00 90.18 1.650 0.163
W3N2F2 4.47 90.71 90.08 0.351 0.030
W3N2O2 5.52 91.11 90.22 0.608 0.046
W4C3 4.65 91.29 90.18 0.743 0.056
W4C3(OH)2 4.45 91.04 90.08 0.408 0.032
W4C3F2 3.20 90.76 90.20 0.227 0.019
W4C3H2 3.74 91.05 90.16 0.342 0.027
W4C3O2 4.19 91.31 90.13 0.428 0.031
W4N3 3.53 90.81 90.13 0.376 0.031
W4N3(OH)2 5.63 91.95 90.27 0.673 0.043
W4N3F2 4.70 91.39 90.13 0.565 0.040
W4N3H2 3.39 90.84 90.13 0.256 0.021
W4N3O2 3.35 90.85 90.15 0.294 0.024
WCrC 2.12 90.49 89.97 0.435 0.039
WCrCO2-(model4) 3.43 90.99 90.07 0.822 0.066
Y2C 2.05 90.48 89.87 0.655 0.057
Y2C(CN)2 4.34 91.39 90.15 1.795 0.132
Y2C(NCO)2 5.49 91.84 90.17 2.718 0.177
Y2C(NCS)2 17.59 87.89 90.51 24.500 3.597
Y2C(OCI)2 7.73 92.85 90.32 5.243 0.260
Y2C(OCN)2 5.99 92.02 90.25 3.197 0.197
Y2C(OH)2 2.65 90.63 90.06 0.644 0.055
Y2C(SCN)2 9.42 92.41 90.26 7.210 0.397
Y2CBr2 6.34 92.26 90.25 3.407 0.196
Y2CCl2 5.81 92.06 90.18 3.723 0.225
Y2CF2 2.81 90.68 90.12 0.809 0.070
Y2CO2 4.04 90.89 90.12 1.889 0.153
Y2N 1.90 90.46 90.08 0.512 0.045
Y2N(OH)2 2.74 90.77 90.06 0.650 0.054
Y2NF2 2.56 90.72 89.98 0.616 0.052
Y2NO2 3.65 90.72 90.17 1.498 0.127
Y3C2 2.82 90.72 90.06 0.587 0.049
Y3C2(OH)2 4.05 90.09 90.01 0.771 0.074
Y3C2F2 3.56 90.73 90.07 0.708 0.059
Y3C2O2 4.72 90.75 90.07 1.059 0.088
Y3N2 2.54 90.70 90.11 0.450 0.039
Y3N2(OH)2 4.65 90.73 90.08 1.040 0.088
Y3N2F2 3.80 90.94 90.09 0.763 0.061
Y3N2O2 4.18 90.72 90.15 0.813 0.068
Y4C3 2.90 90.62 90.13 0.621 0.055
Y4C3(OH)2 3.90 90.12 90.05 0.582 0.056
Y4C3F2 3.81 90.83 90.10 0.661 0.055
Y4C3O2 6.09 91.89 90.15 1.944 0.125
Y4N3 2.29 90.31 90.07 0.381 0.034
Y4N3(OH)2 3.53 90.63 90.08 0.525 0.045
Y4N3F2 3.89 91.06 90.09 0.825 0.065
Y4N3O2 3.73 91.01 90.12 0.674 0.054
YCrC(NCO)2 6.18 92.16 90.21 3.439 0.207
YCrC(NCS)2 19.99 90.72 90.80 37.524 3.109
YCrC(OCN)2 7.40 92.67 90.25 4.965 0.265
YCrC(OH)2 3.83 91.16 90.14 1.360 0.104
YCrCBr2 10.37 93.61 90.38 9.410 0.366
YCrCCl2 7.69 92.76 90.19 7.021 0.352
YCrCF2 3.41 90.94 90.12 1.228 0.099
YHfN(SCN)2 9.81 92.97 90.34 6.101 0.287
YHfNO2 3.14 90.91 90.09 0.607 0.049
YMoN(NO)2 2.64 90.54 90.11 0.622 0.055
YNbCO2 3.14 90.81 90.07 0.989 0.082
YTaCO2 3.12 90.73 90.13 0.012 0.001
YTiN(NO)2 3.01 90.70 90.11 0.944 0.081
YTiNO2 3.05 90.87 90.07 0.929 0.076
YVCO2 3.03 90.79 90.00 1.102 0.090
YVNF2 2.97 90.94 90.13 0.860 0.070
YZrNO2 3.22 90.86 90.15 0.870 0.070
Zr2C 2.40 90.48 90.19 0.805 0.072
Zr2C(OH)2 3.10 90.90 89.96 0.763 0.062
Zr2CF2 2.58 90.69 90.05 0.584 0.049
Zr2CF2-(model2) 3.02 90.84 90.09 0.821 0.068
Zr2CF2-(model3) 2.92 90.56 89.97 1.072 0.094
Zr2CO2 3.32 90.77 90.14 1.095 0.091
Zr2CrCN 6.60 91.81 90.21 3.615 0.235
Zr2CrCNO2 8.25 92.73 90.31 3.529 0.181
Zr2HfCN 6.59 91.96 90.19 2.347 0.148
Zr2HfCNO2 8.86 92.70 90.31 2.748 0.141
Zr2MoCN 6.50 91.92 90.06 2.953 0.188
Zr2MoCNO2 8.57 92.67 90.29 3.213 0.163
Zr2N 2.09 90.50 90.17 0.562 0.049
Zr2N(OH)2 3.10 90.87 90.04 0.728 0.059
Zr2NbCN 6.45 91.88 90.21 2.992 0.195
Zr2NbCNO2 8.43 92.76 90.23 3.216 0.166
Zr2NF2 2.41 90.60 90.13 0.497 0.043
Zr2NF2-(model2) 3.08 90.69 89.97 1.012 0.086
Zr2NF2-(model4) 2.97 90.90 90.06 0.737 0.060
Zr2NO2 2.94 90.78 90.04 0.801 0.067
Zr2TaCN 6.62 91.89 90.19 0.052 0.003
Zr2TaCNO2 8.73 92.74 90.30 0.062 0.003
Zr2TiCN 6.56 91.84 90.28 3.577 0.229
Zr2TiCNO2 8.45 92.70 90.35 3.668 0.182
Zr2VCN 6.45 91.84 90.20 3.496 0.224
Zr2VCNO2 8.17 92.71 90.35 3.505 0.183
Zr3C2 3.07 90.62 90.07 0.821 0.072
Zr3C2(OH)2 4.25 90.44 90.07 0.841 0.075
Zr3C2F2 3.22 90.82 89.99 0.545 0.045
Zr3C2H2 2.89 90.49 90.14 0.375 0.033
Zr3C2O2 4.21 91.19 90.21 1.045 0.081
Zr3CN 3.76 90.88 90.08 1.146 0.094
Zr3CNO2 5.45 91.75 90.28 1.708 0.115
Zr3N2(OH)3 4.67 90.45 90.06 0.899 0.081
Zr3N2 2.53 90.63 89.91 0.465 0.041
Zr3N2F2 3.07 90.75 90.04 0.421 0.036
Zr3N2H2 2.97 90.54 90.11 0.388 0.034
Zr3N2O2 3.85 91.03 90.14 0.806 0.061
Zr4C3 3.29 90.78 90.10 0.730 0.061
Zr4C3(OH)2 4.07 90.54 90.12 0.617 0.054
Zr4C3F2 3.27 90.73 90.09 0.452 0.038
Zr4C3H2 3.87 91.02 90.14 0.616 0.048
Zr4C3O2 4.52 91.38 90.15 0.947 0.068
Zr4N3 2.53 90.45 90.06 0.369 0.033
Zr4N3(OH)2 4.01 90.56 90.02 0.561 0.048
Zr4N3F2 2.93 90.65 90.06 0.335 0.029
Zr4N3O2 3.86 91.08 90.11 0.651 0.051
ZrCrNO2 3.24 90.94 90.11 0.973 0.078
ZrHfCO2 3.06 90.88 90.02 0.572 0.046
ZrMoCO2 2.61 90.75 90.07 0.589 0.050