Table 4. CO2/H2 mixture adsorption performance of MXene structures at VSA conditions.
| MXene | CO2/H2 Selectivity | %R | APS |
| 1 bar 35°C | VSA | VSA | |
| (CrV)3C2 | 6.18 | 90.18 | 0.081 |
| (Mo0.66Y0.33)2CO2 | 4.17 | 90.15 | 0.028 |
| (TiV)3C2 | 6.61 | 90.31 | 0.100 |
| (TiV)C(OH)2 | 3.42 | 89.89 | 0.030 |
| (TiV)CF2 | 4.01 | 90.16 | 0.039 |
| (TiV)CO2 | 4.01 | 85.20 | 0.037 |
| (W0.66Y0.33)2CO2 | 27.39 | 90.08 | 0.477 |
| Cr2C | 2.82 | 89.98 | 0.029 |
| Cr2C(OH)2 | 6.27 | 89.93 | 0.078 |
| Cr2CBr2 | 25.03 | 90.16 | 1.134 |
| Cr2CCl2 | 15.68 | 90.16 | 0.610 |
| Cr2CF2 | 3.11 | 89.83 | 0.021 |
| Cr2CFCl | 5.02 | 90.23 | 0.055 |
| Cr2CH2 | 2.51 | 89.78 | 0.014 |
| Cr2CO2 | 5.67 | 89.97 | 0.064 |
| Cr2CS2 | 61.48 | 90.44 | 10.375 |
| Cr2HfCN | 6.63 | 89.91 | 0.064 |
| Cr2HfCNO2 | 13.64 | 90.01 | 0.185 |
| Cr2MoCN | 7.60 | 90.15 | 0.115 |
| Cr2MoCNO2 | 14.17 | 89.89 | 0.264 |
| Cr2N | 2.17 | 89.89 | 0.014 |
| Cr2N(OH)2 | 5.90 | 90.12 | 0.065 |
| Cr2Nb2C3 | 5.62 | 90.26 | 0.049 |
| Cr2NbCN | 7.93 | 89.91 | 0.128 |
| Cr2NbCNO2 | 14.61 | 90.15 | 0.286 |
| Cr2NF2 | 2.84 | 89.74 | 0.016 |
| Cr2NH2 | 2.72 | 89.95 | 0.015 |
| Cr2NO2 | 3.64 | 89.78 | 0.029 |
| Cr2Ta2C3 | 4.93 | 90.02 | 0.000 |
| Cr2TaC2 | 2.88 | 89.88 | 0.000 |
| Cr2TaCN | 7.18 | 89.98 | 0.001 |
| Cr2TaCNO2 | 14.02 | 90.11 | 0.004 |
| Cr2Ti2C3 | 6.24 | 90.13 | 0.083 |
| Cr2TiC2 | 3.35 | 90.18 | 0.025 |
| Cr2TiC2(OH)2 | 21.80 | 90.14 | 0.595 |
| Cr2TiC2F2 | 12.69 | 90.08 | 0.288 |
| Cr2TiC2O2 | 13.34 | 90.08 | 0.284 |
| Cr2TiCN | 8.43 | 90.03 | 0.180 |
| Cr2TiCNO2 | 15.30 | 90.24 | 0.380 |
| Cr2V2C3 | 6.47 | 90.07 | 0.086 |
| Cr2VC2 | 3.36 | 90.02 | 0.024 |
| Cr2VCN | 8.76 | 90.08 | 0.195 |
| Cr2VCNO2 | 14.93 | 90.25 | 0.361 |
| Cr2ZrCN | 6.92 | 90.09 | 0.097 |
| Cr2ZrCNO2 | 20.38 | 90.09 | 0.542 |
| Cr3C2 | 3.96 | 90.18 | 0.039 |
| Cr3C2(OH)2 | 12.24 | 90.02 | 0.174 |
| Cr3C2F2 | 5.31 | 90.02 | 0.034 |
| Cr3C2H2 | 6.16 | 90.08 | 0.055 |
| Cr3C2O2 | 38.47 | 90.15 | 2.087 |
| Cr3CN | 8.26 | 90.09 | 0.173 |
| Cr3CNO2 | 16.87 | 90.03 | 0.472 |
| Cr3N2 | 2.86 | 89.64 | 0.014 |
| Cr3N2(OH)2 | 9.34 | 90.05 | 0.092 |
| Cr3N2H2 | 6.63 | 90.05 | 0.067 |
| Cr3N2O2 | 9.30 | 90.00 | 0.092 |
| Cr4C3 | 4.27 | 89.94 | 0.037 |
| Cr4C3(OH)2 | 9.34 | 90.05 | 0.092 |
| Cr4C3F2 | 4.49 | 89.96 | 0.023 |
| Cr4C3H2 | 5.15 | 90.08 | 0.032 |
| Cr4C3O2 | 6.58 | 89.98 | 0.049 |
| Cr4N3 | 2.73 | 90.00 | 0.014 |
| Cr4N3(OH)2 | 7.97 | 89.95 | 0.063 |
| Cr4N3F2 | 3.83 | 90.08 | 0.015 |
| Cr4N3H2 | 4.31 | 89.88 | 0.020 |
| Cr4N3O2 | 5.10 | 90.19 | 0.028 |
| CrMoCF2 | 3.50 | 89.78 | 0.024 |
| CrWCF2 | 3.95 | 89.93 | 0.021 |
| Hf2C | 2.78 | 90.23 | 0.011 |
| Hf2C(OH)2 | 6.15 | 89.83 | 0.028 |
| Hf2CF2 | 3.48 | 90.00 | 0.011 |
| Hf2CF2 -(model2) | 3.51 | 89.99 | 0.012 |
| Hf2CF2 -(model3) | 3.00 | 90.16 | 0.013 |
| Hf2CF2 -(model4) | 3.00 | 89.89 | 0.011 |
| Hf2CO2 | 4.65 | 90.03 | 0.022 |
| Hf2CO2 -(model2) | 3.90 | 89.96 | 0.012 |
| Hf2CO2 -(model3) | 3.27 | 89.94 | 0.013 |
| Hf2CO2 -(model4) | 3.43 | 89.69 | 0.016 |
| Hf2CrCN | 4.87 | 90.07 | 0.025 |
| Hf2CrCNO2 | 9.94 | 90.01 | 0.060 |
| Hf2MoCN | 6.98 | 89.99 | 0.041 |
| Hf2MoCNO2 | 20.85 | 90.08 | 0.214 |
| Hf2N | 2.35 | 89.86 | 0.007 |
| Hf2N(OH)2 | 7.32 | 89.86 | 0.035 |
| Hf2NbCN | 4.48 | 89.83 | 0.019 |
| Hf2NbCNO2 | 9.99 | 90.00 | 0.055 |
| Hf2NF2 | 3.60 | 89.88 | 0.009 |
| Hf2NF2 -(model2) | 4.05 | 89.77 | 0.013 |
| Hf2NF2 -(model4) | 4.15 | 90.04 | 0.024 |
| Hf2NO2 | 4.16 | 89.98 | 0.016 |
| Hf2TaCN | 4.43 | 90.00 | 0.000 |
| Hf2TaCNO2 | 10.54 | 90.05 | 0.002 |
| Hf2TiCN | 4.71 | 89.98 | 0.024 |
| Hf2TiCNO2 | 9.77 | 89.92 | 0.058 |
| Hf2VCN | 4.59 | 90.11 | 0.022 |
| Hf2VCNO2 | 9.65 | 90.04 | 0.057 |
| Hf2ZrCN | 4.23 | 89.86 | 0.017 |
| Hf2ZrCNO2 | 9.99 | 90.12 | 0.055 |
| Hf3C2 | 3.97 | 89.87 | 0.014 |
| Hf3C2(OH)2 | 8.25 | 90.11 | 0.023 |
| Hf3C2F2 | 5.77 | 90.04 | 0.016 |
| Hf3C2H2 | 3.34 | 90.03 | 0.003 |
| Hf3C2O2 | 8.55 | 89.99 | 0.040 |
| Hf3CN | 4.03 | 89.92 | 0.014 |
| Hf3CNO2 | 9.47 | 89.99 | 0.051 |
| Hf3N2 | 3.33 | 90.19 | 0.008 |
| Hf3N2(OH)2 | 6.35 | 90.13 | 0.010 |
| Hf3N2F2 | 5.88 | 89.98 | 0.013 |
| Hf3N2H2 | 4.68 | 90.19 | 0.006 |
| Hf3N2O2 | 7.41 | 89.93 | 0.028 |
| Hf4C3 | 3.37 | 90.14 | 0.007 |
| Hf4C3(OH)2 | 7.17 | 89.97 | 0.022 |
| Hf4C3F2 | 6.03 | 90.00 | 0.014 |
| Hf4C3H2 | 4.37 | 90.24 | 0.005 |
| Hf4C3O2 | 8.49 | 90.14 | 0.033 |
| Hf4N3 | 3.18 | 90.00 | 0.006 |
| Hf4N3(OH)2 | 8.99 | 90.12 | 0.024 |
| Hf4N3F2 | 5.14 | 90.05 | 0.009 |
| Hf4N3H2 | 3.97 | 90.08 | 0.004 |
| Hf4N3O2 | 7.11 | 89.99 | 0.021 |
| HfCrNO2 | 4.15 | 90.12 | 0.020 |
| Mn2C | 2.88 | 90.15 | 0.030 |
| Mn2C(OH)2 | 6.09 | 90.04 | 0.070 |
| Mn2CF2 | 3.27 | 89.97 | 0.020 |
| Mn2CO2 | 4.02 | 89.83 | 0.035 |
| Mn2N | 2.17 | 89.97 | 0.012 |
| Mn2N(OH)2 | 4.69 | 89.98 | 0.042 |
| Mn2NF2 | 2.74 | 89.88 | 0.014 |
| Mn2NO2 | 3.79 | 90.06 | 0.029 |
| Mn3C2 | 4.06 | 90.19 | 0.039 |
| Mn3C2(OH)2 | 13.00 | 90.07 | 0.183 |
| Mn3C2F2 | 5.39 | 90.01 | 0.033 |
| Mn3C2O2 | 7.19 | 89.93 | 0.066 |
| Mn3N2 | 2.90 | 89.88 | 0.020 |
| Mn3N2(OH)2 | 11.92 | 89.93 | 0.136 |
| Mn3N2F2 | 4.36 | 90.06 | 0.022 |
| Mn4C3 | 4.30 | 89.99 | 0.036 |
| Mn4C3(OH)2 | 11.30 | 89.92 | 0.120 |
| Mn4C3F2 | 5.02 | 90.01 | 0.025 |
| Mn4C3O2 | 5.92 | 89.96 | 0.039 |
| Mn4N3 | 3.68 | 89.77 | 0.017 |
| Mn4N3(OH)2 | 10.34 | 89.98 | 0.093 |
| Mn4N3O2 | 4.91 | 89.98 | 0.025 |
| Mo1.33C | 4.50 | 90.12 | 0.071 |
| Mo2C | 3.22 | 90.01 | 0.024 |
| Mo2C(NCS)2 | 297.99 | 88.12 | 104.024 |
| Mo2C(OCN)2 | 18.50 | 90.01 | 0.460 |
| Mo2C(OH)2 | 5.07 | 89.94 | 0.036 |
| Mo2C(SCN)2 | 41.55 | 90.04 | 1.963 |
| Mo2CBr2 | 22.67 | 90.15 | 0.697 |
| Mo2CCl2 | 13.56 | 90.08 | 0.316 |
| Mo2CF2 | 3.03 | 89.88 | 0.015 |
| Mo2CF2 -(model4) | 4.08 | 90.11 | 0.035 |
| Mo2CO2 | 5.61 | 90.07 | 0.040 |
| Mo2CO2 -(model4) | 3.88 | 90.06 | 0.023 |
| Mo2CrCN | 6.71 | 90.05 | 0.076 |
| Mo2CrCNO2 | 11.53 | 90.08 | 0.149 |
| Mo2CS2 | 2.77 | 89.99 | 0.012 |
| Mo2Hf2C3O2 | 9.22 | 90.09 | 0.040 |
| Mo2HfC2 | 2.65 | 90.25 | 0.007 |
| Mo2HfC2O2 | 10.79 | 90.11 | 0.076 |
| Mo2HfCN | 5.38 | 89.98 | 0.033 |
| Mo2HfCNO2 | 11.13 | 90.03 | 0.096 |
| Mo2N | 2.73 | 89.92 | 0.014 |
| Mo2N(OH)2 | 13.70 | 89.92 | 0.183 |
| Mo2Nb2C3 | 5.03 | 90.13 | 0.030 |
| Mo2NbC2 | 2.78 | 90.06 | 0.010 |
| Mo2NbCN | 6.06 | 90.14 | 0.051 |
| Mo2NbCNO2 | 11.62 | 90.01 | 0.129 |
| Mo2NF2 | 5.01 | 90.02 | 0.024 |
| Mo2NO2 | 5.26 | 89.88 | 0.033 |
| Mo2ScC2 | 2.84 | 90.24 | 0.012 |
| Mo2ScC2O2 | 10.41 | 90.00 | 0.099 |
| Mo2Ta2C3 | 4.60 | 90.00 | 0.000 |
| Mo2TaCN | 5.71 | 89.87 | 0.001 |
| Mo2TaCNO2 | 11.05 | 90.06 | 0.002 |
| Mo2TaC2 | 2.69 | 90.12 | 0.000 |
| Mo2Ti2C3 | 5.60 | 90.18 | 0.048 |
| Mo2Ti2C3(OH)1.5F0.5 | 13.75 | 90.24 | 0.162 |
| Mo2Ti2C3O1.5F0.5 | 7.56 | 89.96 | 0.053 |
| Mo2Ti2C3O2 | 8.73 | 89.96 | 0.062 |
| Mo2TiC2 | 2.93 | 89.88 | 0.013 |
| Mo2TiC2(O1.5F0.5) | 16.23 | 90.25 | 0.263 |
| Mo2TiC2(OH)2 | 19.09 | 89.96 | 0.334 |
| Mo2TiC2F2 | 9.16 | 90.03 | 0.117 |
| Mo2TiC2O2 | 9.47 | 89.98 | 0.088 |
| Mo2TiCN | 6.30 | 90.09 | 0.068 |
| Mo2TiCNO2 | 11.45 | 90.13 | 0.147 |
| Mo2V2C3 | 5.61 | 90.11 | 0.047 |
| Mo2VC2 | 2.96 | 90.15 | 0.013 |
| Mo2VCN | 6.29 | 90.02 | 0.067 |
| Mo2VCNO2 | 11.17 | 90.07 | 0.140 |
| Mo2Zr2C3O2 | 9.35 | 90.04 | 0.057 |
| Mo2ZrC2 | 2.69 | 89.72 | 0.009 |
| Mo2ZrC2O2 | 11.57 | 90.03 | 0.110 |
| Mo2ZrCN | 5.53 | 90.06 | 0.045 |
| Mo2ZrCNO2 | 11.40 | 90.00 | 0.125 |
| Mo3C2 | 5.02 | 89.73 | 0.032 |
| Mo3C2(OH)2 | 3.51 | 89.54 | 0.003 |
| Mo3C2F2 | 8.79 | 89.93 | 0.042 |
| Mo3C2H2 | 8.78 | 90.16 | 0.065 |
| Mo3C2O2 | 13.96 | 89.98 | 0.149 |
| Mo3CN | 5.75 | 90.06 | 0.048 |
| Mo3N2 | 3.80 | 89.88 | 0.015 |
| Mo3N2(OH)2 | 0.69 | 90.60 | 0.000 |
| Mo3N2F2 | 8.56 | 90.08 | 0.034 |
| Mo3N2H2 | 5.15 | 89.96 | 0.022 |
| Mo3N2O2 | 12.48 | 89.73 | 0.093 |
| Mo4C3 | 5.06 | 90.25 | 0.032 |
| Mo4C3(OH)2 | 10.69 | 89.98 | 0.068 |
| Mo4C3F2 | 5.32 | 89.90 | 0.019 |
| Mo4C3O2 | 7.89 | 90.09 | 0.045 |
| Mo4N3 | 3.48 | 90.13 | 0.012 |
| Mo4N3(OH)2 | 6.82 | 89.94 | 0.031 |
| Mo4N3F2 | 4.03 | 90.05 | 0.012 |
| Mo4N3H2 | 4.54 | 89.93 | 0.011 |
| Mo4N3O2 | 4.77 | 90.02 | 0.019 |
| MoCrC | 2.19 | 89.96 | 0.014 |
| MoCrCO2 -(model4) | 4.27 | 90.01 | 0.034 |
| MoWC | 2.15 | 89.90 | 0.007 |
| MoWC(NCO)2 | 15.88 | 90.06 | 0.260 |
| MoWC(OCN)2 | 18.29 | 90.17 | 0.349 |
| MoWC(SCN)2 | 39.33 | 89.98 | 1.473 |
| MoWCCl2 | 14.99 | 90.09 | 0.313 |
| MoWCF2 | 1.12 | 90.17 | 0.003 |
| MoWCO2-(model2) | 4.39 | 89.86 | 0.020 |
| Nb0.4V1.6C | 35.17 | 89.92 | 5.818 |
| Nb0.8V1.2C | 11.53 | 89.94 | 0.564 |
| Nb1.2V0.8C | 6.32 | 90.37 | 0.155 |
| Nb1.33C | 768.46 | 62.63 | 1271.033 |
| Nb1.6V0.4C | 4.01 | 90.01 | 0.058 |
| Nb2C | 3.03 | 90.04 | 0.023 |
| Nb2C(OH)2 | 6.26 | 89.86 | 0.050 |
| Nb2CF2 | 3.45 | 89.85 | 0.017 |
| Nb2CO2 | 4.49 | 89.92 | 0.032 |
| Nb2CrCN | 6.61 | 90.14 | 0.077 |
| Nb2CrCNO2 | 12.37 | 89.88 | 0.157 |
| Nb2HfCN | 5.28 | 89.88 | 0.033 |
| Nb2HfCNO2 | 11.31 | 90.12 | 0.090 |
| Nb2MoCN | 5.95 | 89.90 | 0.053 |
| Nb2MoCNO2 | 12.10 | 89.90 | 0.128 |
| Nb2N | 2.44 | 89.76 | 0.014 |
| Nb2N(OH)2 | 5.52 | 89.90 | 0.045 |
| Nb2NF2 | 4.47 | 89.70 | 0.021 |
| Nb2NH2 | 2.12 | 89.80 | 0.007 |
| Nb2NO2 | 4.08 | 89.84 | 0.026 |
| Nb2Ta2C3 | 4.71 | 90.04 | 0.000 |
| Nb2TaCN | 5.74 | 89.99 | 0.001 |
| Nb2TaCNO2 | 11.61 | 90.03 | 0.002 |
| Nb2TiCN | 6.20 | 89.92 | 0.068 |
| Nb2TiCNO2 | 12.80 | 90.02 | 0.165 |
| Nb2VCN | 6.01 | 89.99 | 0.064 |
| Nb2VCNO2 | 11.78 | 89.97 | 0.143 |
| Nb2W2C3 | 5.27 | 90.19 | 0.024 |
| Nb2Zr2C3 | 4.73 | 90.13 | 0.028 |
| Nb2ZrCN | 5.44 | 90.07 | 0.045 |
| Nb2ZrCNO2 | 11.10 | 89.92 | 0.109 |
| Nb3C2 | 4.44 | 89.95 | 0.031 |
| Nb3C2(OH)2 | 10.24 | 90.11 | 0.062 |
| Nb3C2F2 | 6.38 | 89.99 | 0.032 |
| Nb3C2H2 | 5.45 | 89.94 | 0.019 |
| Nb3C2O2 | 8.90 | 89.96 | 0.075 |
| Nb3CN | 5.43 | 89.98 | 0.046 |
| Nb3CNO2 | 11.77 | 89.99 | 0.123 |
| Nb3N2 | 3.70 | 90.09 | 0.015 |
| Nb3N2(OH)2 | 1.31 | 89.88 | 0.000 |
| Nb3N2F2 | 8.04 | 89.88 | 0.033 |
| Nb3N2H2 | 6.19 | 89.93 | 0.026 |
| Nb3N2O2 | 8.47 | 90.01 | 0.059 |
| Nb4C3 | 4.43 | 89.95 | 0.023 |
| Nb4C3(OH)2 | 11.47 | 89.99 | 0.058 |
| Nb4C3F2 | 6.90 | 90.20 | 0.027 |
| Nb4C3H2 | 5.14 | 90.14 | 0.015 |
| Nb4C3O2 | 8.36 | 89.97 | 0.053 |
| Nb4N3 | 3.29 | 90.02 | 0.012 |
| Nb4N3(OH)2 | 8.24 | 90.04 | 0.041 |
| Nb4N3F2 | 4.57 | 89.94 | 0.014 |
| Nb4N3O2 | 6.32 | 90.07 | 0.031 |
| Nb5C4(OH)2 | 2.73 | 90.06 | 0.001 |
| Nb5C4F2 | 6.77 | 89.91 | 0.021 |
| Nb5C4O2 | 9.19 | 90.10 | 0.046 |
| NbCrN(NCO)2 | 27.59 | 90.09 | 1.075 |
| NbCrN(NCS)2 | 938.75 | 81.19 | 580.581 |
| NbCrN(OCN)2 | 18.32 | 90.13 | 0.530 |
| NbCrN(SCN)2 | 48.95 | 89.98 | 3.194 |
| NbCrNBr2 | 27.53 | 90.11 | 1.182 |
| NbCrNCl2 | 15.47 | 90.18 | 0.505 |
| NbCrNF2 | 3.65 | 90.02 | 0.026 |
| NbMoN(NCO)2 | 14.40 | 90.03 | 0.281 |
| NbMoN(NCS)2 | 297.17 | 88.13 | 105.867 |
| NbMoN(OCN)2 | 0.23 | 90.69 | 0.000 |
| NbMoN(SCN)2 | 45.84 | 90.02 | 2.452 |
| NbMoNBr2 | 23.54 | 90.10 | 0.792 |
| NbMoNCl2 | 13.04 | 89.95 | 0.308 |
| NbMoN(CN)2 | 6.91 | 90.12 | 0.074 |
| NbMoNF2 | 3.77 | 90.06 | 0.024 |
| NbWN(NCO)2 | 14.74 | 90.04 | 0.226 |
| NbWN(NCS)2 | 307.15 | 88.17 | 89.107 |
| NbWN(OCN)2 | 16.13 | 89.99 | 0.275 |
| NbWN(SCN)2 | 40.69 | 90.07 | 1.614 |
| NbWNBr2 | 25.94 | 90.14 | 0.766 |
| NbWNCl2 | 14.23 | 90.01 | 0.280 |
| NbWN(CN)2 | 4.90 | 90.01 | 0.031 |
| NbWNF2 | 3.54 | 90.05 | 0.017 |
| Sc2C | 1.92 | 89.83 | 0.018 |
| Sc2C(CN)2 | 27.72 | 89.97 | 0.379 |
| Sc2C(NCO)2 | 2.82 | 89.98 | 0.003 |
| Sc2C(NCS)2 | 251.32 | 88.88 | 97.807 |
| Sc2C(OCI)2 | 17.78 | 90.08 | 0.750 |
| Sc2C(OCN)2 | 2.95 | 89.93 | 0.005 |
| Sc2C(OH)2 | 5.17 | 89.88 | 0.058 |
| Sc2C(SCN)2 | 27.18 | 90.04 | 1.365 |
| Sc2CBr2 | 15.82 | 90.03 | 0.496 |
| Sc2CCl2 | 12.93 | 90.00 | 0.462 |
| Sc2CF2 | 3.13 | 89.93 | 0.025 |
| Sc2CF2 -(model2) | 3.99 | 89.76 | 0.044 |
| Sc2CF2 -(model3) | 3.57 | 90.04 | 0.045 |
| Sc2CF2 -(model4) | 4.24 | 89.91 | 0.067 |
| Sc2CO2 -(model3) | 3.70 | 90.27 | 0.048 |
| Sc2CO2 -(model4) | 3.80 | 90.08 | 0.040 |
| Sc2N | 1.69 | 89.71 | 0.012 |
| Sc2N(OH)2 | 5.00 | 89.71 | 0.053 |
| Sc2NF2 | 2.89 | 89.81 | 0.019 |
| Sc2NF2 -(model3) | 3.88 | 89.98 | 0.052 |
| Sc2NF2 -(model4) | 3.65 | 89.79 | 0.038 |
| Sc2NO2 | 3.56 | 89.88 | 0.035 |
| Sc2NO2 -(model2) | 4.78 | 89.79 | 0.050 |
| Sc3C2 | 2.72 | 89.87 | 0.021 |
| Sc3C2(OH)2 | 7.10 | 89.92 | 0.059 |
| Sc3C2Br2 | 6.46 | 89.66 | 0.033 |
| Sc3C2F2 | 5.41 | 89.90 | 0.038 |
| Sc3C2O2 | 5.23 | 90.06 | 0.060 |
| Sc3N2 | 2.16 | 89.85 | 0.011 |
| Sc3N2(OH)2 | 7.68 | 89.99 | 0.058 |
| Sc3N2F2 | 4.64 | 90.11 | 0.027 |
| Sc3N2O2 | 5.45 | 89.98 | 0.047 |
| Sc4C3 | 3.26 | 89.93 | 0.025 |
| Sc4C3(OH)2 | 7.88 | 91.01 | 0.055 |
| Sc4C3F2 | 5.38 | 90.04 | 0.032 |
| Sc4C3O2 | 7.04 | 89.88 | 0.065 |
| Sc4N3 | 2.23 | 89.97 | 0.009 |
| Sc4N3(OH)2 | 8.03 | 89.99 | 0.060 |
| Sc4N3F2 | 4.30 | 90.13 | 0.020 |
| Sc4N3O2 | 5.45 | 90.03 | 0.038 |
| ScCrC(OCN)2 | 17.75 | 90.13 | 0.629 |
| ScCrC(OH)2 | 7.13 | 89.93 | 0.110 |
| ScCrCF2 | 3.50 | 89.93 | 0.032 |
| ScHfN(SCN)2 | 33.21 | 90.05 | 1.172 |
| ScHfNO2 | 3.80 | 90.08 | 0.021 |
| ScNbCO2 | 3.94 | 89.92 | 0.032 |
| ScTaCO2 | 3.94 | 90.01 | 0.000 |
| ScTiNO2 | 3.82 | 90.04 | 0.035 |
| ScVCO2 | 3.76 | 89.94 | 0.036 |
| ScYC(CN)2 | 5.11 | 89.85 | 0.056 |
| ScYC(NCO)2 | 11.20 | 90.00 | 0.226 |
| ScYC(NCS)2 | 113.85 | 89.86 | 21.864 |
| ScYC(OCI)2 | 10.63 | 90.09 | 0.237 |
| ScYC(OCN)2 | 14.09 | 90.07 | 0.343 |
| ScYC(OH)2 | 5.53 | 89.89 | 0.056 |
| ScYC(SCN)2 | 30.00 | 90.09 | 1.309 |
| ScYCBr2 | 17.91 | 90.07 | 0.529 |
| ScYCCl2 | 9.93 | 89.96 | 0.235 |
| ScYCF2 | 3.53 | 90.11 | 0.030 |
| ScZrN(SCN)2 | 37.07 | 90.17 | 1.968 |
| ScZrNO2 | 3.87 | 90.07 | 0.031 |
| Ta2C | 3.47 | 90.12 | 0.000 |
| Ta2C(OH)2 | 10.07 | 89.91 | 0.001 |
| Ta2CF2 | 3.57 | 90.08 | 0.000 |
| Ta2CO2 | 4.76 | 90.09 | 0.000 |
| Ta2CrCN | 5.82 | 90.15 | 0.000 |
| Ta2CrCNO2 | 10.73 | 90.07 | 0.001 |
| Ta2HfCN | 4.84 | 89.92 | 0.000 |
| Ta2HfCNO2 | 10.04 | 90.01 | 0.001 |
| Ta2MoCN | 5.38 | 90.01 | 0.000 |
| Ta2MoCNO2 | 10.54 | 89.87 | 0.001 |
| Ta2N | 2.80 | 90.13 | 0.000 |
| Ta2N(OH)2 | 11.95 | 90.01 | 0.001 |
| Ta2NbCN | 5.23 | 90.01 | 0.000 |
| Ta2NbCNO2 | 10.47 | 90.09 | 0.001 |
| Ta2NF2 | 5.17 | 89.68 | 0.000 |
| Ta2NH2 | 2.08 | 89.99 | 0.000 |
| Ta2NO2 | 4.18 | 89.69 | 0.000 |
| Ta2TiCN | 5.57 | 89.96 | 0.000 |
| Ta2TiCNO2 | 11.15 | 90.02 | 0.001 |
| Ta2VCN | 5.43 | 89.93 | 0.000 |
| Ta2VCNO2 | 10.20 | 90.13 | 0.001 |
| Ta2ZrCN | 4.97 | 90.16 | 0.000 |
| Ta2ZrCNO2 | 10.11 | 90.06 | 0.001 |
| Ta3C2 | 5.17 | 89.88 | 0.000 |
| Ta3C2(OH)2 | 8.82 | 90.14 | 0.000 |
| Ta3C2F2 | 8.19 | 90.11 | 0.000 |
| Ta3C2H2 | 4.66 | 89.87 | 0.000 |
| Ta3C2O2 | 9.32 | 90.19 | 0.001 |
| Ta3CN | 4.50 | 89.82 | 0.000 |
| Ta3CNO2 | 10.30 | 89.98 | 0.001 |
| Ta3N2 | 4.42 | 89.96 | 0.000 |
| Ta3N2(OH)2 | 0.32 | 91.14 | 0.000 |
| Ta3N2F2 | 8.67 | 90.32 | 0.000 |
| Ta3N2H2 | 4.98 | 90.02 | 0.000 |
| Ta3N2O2 | 9.65 | 90.08 | 0.000 |
| Ta4C3 | 5.28 | 90.19 | 0.000 |
| Ta4C3(OH)2 | 14.15 | 89.98 | 0.001 |
| Ta4C3F2 | 7.55 | 89.92 | 0.000 |
| Ta4C3H2 | 4.80 | 90.10 | 0.000 |
| Ta4C3O2 | 8.62 | 90.10 | 0.000 |
| Ta4N3 | 3.83 | 89.84 | 0.000 |
| Ta4N3(OH)2 | 8.89 | 90.01 | 0.000 |
| Ta4N3F2 | 4.89 | 90.16 | 0.000 |
| Ta4N3H2 | 4.32 | 89.79 | 0.000 |
| Ta4N3O2 | 6.74 | 90.07 | 0.000 |
| TaCrN(OCN)2 | 16.74 | 90.03 | 0.006 |
| TaCrN(SCN)2 | 38.32 | 89.99 | 0.032 |
| TaCrNBr2 | 31.97 | 90.16 | 0.027 |
| TaCrNCl2 | 17.09 | 90.11 | 0.008 |
| TaCrNF2 | 3.46 | 89.97 | 0.000 |
| TaMoN(NCO)2 | 12.94 | 90.04 | 0.004 |
| TaMoN(NCS)2 | 218.95 | 88.75 | 1.088 |
| TaMoN(SCN)2 | 33.68 | 90.03 | 0.017 |
| TaMoNBr2 | 22.17 | 90.17 | 0.013 |
| TaMoNCl2 | 12.60 | 90.14 | 0.004 |
| TaMoNF2 | 3.63 | 89.83 | 0.000 |
| TaWN(CN)2 | 5.17 | 90.00 | 0.001 |
| TaWN(NCO)2 | 12.96 | 90.13 | 0.004 |
| TaWNBr2 | 24.06 | 90.21 | 0.016 |
| TaWNCl2 | 15.94 | 89.95 | 0.007 |
| Ti0.4Nb1.6C | 6.32 | 90.31 | 0.110 |
| Ti0.8Nb1.2C | 11.24 | 90.48 | 0.345 |
| Ti1.2Nb0.8C | 25.49 | 90.40 | 1.936 |
| Ti1.5Nb0.5C | 4.20 | 90.12 | 0.075 |
| Ti1.6Nb0.4C | 8.06 | 90.56 | 0.323 |
| Ti10C9F2 | 21.78 | 89.99 | 0.204 |
| Ti10N9F2 | 12.37 | 89.98 | 0.058 |
| Ti2C | 2.23 | 90.19 | 0.021 |
| Ti2C(OH)2 | 6.65 | 89.96 | 0.088 |
| Ti2CCI2 | 2.92 | 89.61 | 0.015 |
| Ti2CF2 | 3.16 | 89.92 | 0.022 |
| Ti2CF2-(model2) | 4.73 | 90.04 | 0.064 |
| Ti2CF2-(model3) | 4.64 | 90.01 | 0.069 |
| Ti2CF2-(model4) | 5.95 | 89.96 | 0.132 |
| Ti2CO0.11F1.89 | 3.89 | 90.21 | 0.036 |
| Ti2CO0.44F1.56 | 4.31 | 89.95 | 0.044 |
| Ti2CO0.67F1.33 | 4.32 | 90.24 | 0.044 |
| Ti2CO0.89F1.11 | 4.55 | 90.00 | 0.050 |
| Ti2CO1.33F0.67 | 4.49 | 90.07 | 0.049 |
| Ti2CO2 | 3.88 | 90.18 | 0.038 |
| Ti2CO2-(model2) | 4.55 | 89.93 | 0.051 |
| Ti2CO2-(model3) | 4.18 | 89.89 | 0.054 |
| Ti2CrCN | 7.67 | 90.18 | 0.162 |
| Ti2CrCNO2 | 13.65 | 90.12 | 0.304 |
| Ti2HfCN | 5.80 | 89.93 | 0.054 |
| Ti2HfCNO2 | 12.29 | 90.00 | 0.150 |
| Ti2MoCN | 6.62 | 90.13 | 0.097 |
| Ti2MoCNO2 | 12.86 | 90.01 | 0.218 |
| Ti2N | 1.84 | 89.73 | 0.012 |
| Ti2N(OH)2 | 5.97 | 90.04 | 0.070 |
| Ti2Nb2C3 | 5.29 | 89.91 | 0.045 |
| Ti2NbC2 | 2.87 | 90.11 | 0.016 |
| Ti2NbCN | 6.68 | 90.15 | 0.100 |
| Ti2NbCNO2 | 13.07 | 90.07 | 0.228 |
| Ti2NF2 | 2.84 | 90.11 | 0.017 |
| Ti2NF2-(model2) | 4.83 | 90.00 | 0.064 |
| Ti2NO2 | 3.72 | 90.24 | 0.032 |
| Ti2NO2-(model4) | 6.50 | 90.07 | 0.157 |
| Ti2NS2 | 3.18 | 90.04 | 0.017 |
| Ti2Ta2C3 | 5.30 | 90.07 | 0.000 |
| Ti2TaC2 | 2.73 | 89.99 | 0.000 |
| Ti2TaCN | 6.40 | 89.97 | 0.001 |
| Ti2TaCNO2 | 12.66 | 89.98 | 0.003 |
| Ti2VC2 | 3.24 | 89.90 | 0.024 |
| Ti2VCN | 7.14 | 90.05 | 0.141 |
| Ti2VCNO2 | 13.14 | 90.10 | 0.283 |
| Ti2ZrCN | 6.10 | 90.11 | 0.084 |
| Ti2ZrCNO2 | 12.67 | 89.98 | 0.213 |
| Ti3C2 | 3.25 | 90.12 | 0.028 |
| Ti3C2(O0.13F0.83(OH)1.04) | 25.61 | 90.22 | 0.853 |
| Ti3C2(O0.1F1.1(OH)0.8) | 30.93 | 90.05 | 1.252 |
| Ti3C2(O0.7F1.3) | 9.15 | 90.09 | 0.116 |
| Ti3C2(OH)2 | 14.62 | 89.92 | 0.223 |
| Ti3C2Br2 | 7.80 | 89.87 | 0.049 |
| Ti3C2CI2 | 5.66 | 89.83 | 0.035 |
| Ti3C2F2 | 5.34 | 89.95 | 0.037 |
| Ti3C2O2 | 7.32 | 90.14 | 0.079 |
| Ti3C2Se2 | 4.68 | 90.12 | 0.015 |
| Ti3C2Te2 | 4.19 | 89.61 | 0.008 |
| Ti3CN | 6.49 | 90.19 | 0.121 |
| Ti3CNF2 | 14.83 | 90.12 | 0.419 |
| Ti3CNO2 | 14.60 | 90.04 | 0.366 |
| Ti3N2(OH)3 | 12.24 | 89.76 | 0.142 |
| Ti3N2 | 2.50 | 90.20 | 0.014 |
| Ti3N2F2 | 4.88 | 89.69 | 0.027 |
| Ti3N2H2 | 7.02 | 90.03 | 0.065 |
| Ti3N2O2 | 8.50 | 89.93 | 0.101 |
| Ti4C3 | 3.30 | 89.84 | 0.023 |
| Ti4C3(OH)2 | 10.49 | 90.03 | 0.111 |
| Ti4C3F2 | 4.87 | 89.84 | 0.027 |
| Ti4C3H2 | 7.06 | 90.01 | 0.059 |
| Ti4C3O2 | 6.43 | 90.06 | 0.052 |
| Ti4N3 | 2.42 | 89.79 | 0.010 |
| Ti4N3(OH)2 | 12.38 | 90.01 | 0.165 |
| Ti4N3F2 | 4.28 | 89.64 | 0.019 |
| Ti4N3H2 | 4.91 | 90.08 | 0.026 |
| Ti4N3O2 | 5.25 | 89.91 | 0.032 |
| Ti5C4 (OH)2 | 17.79 | 89.97 | 0.272 |
| Ti5C4F2 | 7.15 | 90.07 | 0.056 |
| Ti5C4O2 | 7.78 | 90.00 | 0.058 |
| Ti5N4F2 | 5.83 | 90.02 | 0.031 |
| Ti6C5F2 | 13.90 | 90.04 | 0.154 |
| Ti6N5F2 | 11.17 | 90.05 | 0.078 |
| Ti7C6F2 | 18.03 | 90.12 | 0.203 |
| Ti7N6F2 | 13.10 | 89.94 | 0.088 |
| Ti8C7F2 | 23.77 | 89.94 | 0.285 |
| Ti8N7F2 | 13.71 | 90.01 | 0.084 |
| Ti9C8F2 | 20.03 | 89.94 | 0.196 |
| Ti9N8F2 | 10.46 | 89.97 | 0.049 |
| TiCrCO2 | 4.01 | 89.99 | 0.036 |
| TiHfCO2 | 5.20 | 90.16 | 0.031 |
| TiHfN(NO)2 | 3.42 | 89.98 | 0.016 |
| TiMoCO2 | 3.51 | 90.08 | 0.022 |
| TiNbC | 1.92 | 90.00 | 0.015 |
| TiVC | 2.01 | 90.06 | 0.022 |
| TiWCO2 | 3.58 | 89.96 | 0.016 |
| TiZrCO2 | 4.48 | 90.00 | 0.041 |
| V2C | 2.58 | 90.11 | 0.025 |
| V2C(OH)2 | 6.96 | 90.15 | 0.095 |
| V2CBr2 | 2.60 | 90.07 | 0.009 |
| V2CF(OH) | 3.98 | 89.83 | 0.038 |
| V2CF2 | 3.34 | 89.89 | 0.023 |
| V2CO2 | 4.42 | 89.93 | 0.044 |
| V2CrCN | 7.88 | 90.17 | 0.163 |
| V2CrCNO2 | 14.41 | 89.92 | 0.299 |
| V2HfCN | 5.94 | 90.16 | 0.056 |
| V2HfCNO2 | 11.89 | 90.07 | 0.128 |
| V2MoCN | 6.80 | 90.06 | 0.099 |
| V2MoCNO2 | 13.03 | 90.01 | 0.202 |
| V2N | 2.02 | 89.98 | 0.014 |
| V2N(OH)2 | 5.23 | 90.13 | 0.055 |
| V2Nb2C3 | 5.40 | 89.95 | 0.046 |
| V2NbCN | 6.82 | 90.13 | 0.101 |
| V2NbCNO2 | 15.43 | 90.05 | 0.270 |
| V2NF2 | 2.84 | 89.99 | 0.017 |
| V2NO2 | 3.79 | 90.15 | 0.032 |
| V2Ta2C3 | 4.84 | 90.00 | 0.000 |
| V2TaC2 | 4.90 | 90.10 | 0.001 |
| V2TaCN | 6.60 | 90.07 | 0.001 |
| V2TaCNO2 | 12.47 | 90.10 | 0.003 |
| V2Ti2C3 | 6.05 | 90.19 | 0.082 |
| V2TiC2 | 5.60 | 90.10 | 0.087 |
| V2TiCN | 7.18 | 90.09 | 0.139 |
| V2TiCNO2 | 14.03 | 90.14 | 0.288 |
| V2ZrCN | 7.88 | 90.17 | 0.163 |
| V2ZrCNO2 | 12.57 | 90.10 | 0.191 |
| V3C2 | 3.14 | 89.89 | 0.023 |
| V3C2(OH)2 | 19.40 | 89.94 | 0.367 |
| V3C2Br2 | 5.25 | 89.98 | 0.018 |
| V3C2CI2 | 8.82 | 90.02 | 0.093 |
| V3C2F2 | 7.22 | 89.89 | 0.056 |
| V3C2O2 | 8.32 | 89.95 | 0.096 |
| V3CN | 6.65 | 90.01 | 0.122 |
| V3CNO2 | 14.58 | 90.03 | 0.358 |
| V3N2 | 2.73 | 90.24 | 0.013 |
| V3N2(OH)2 | 28.88 | 89.97 | 1.144 |
| V3N2F2 | 6.78 | 90.03 | 0.042 |
| V3N2H2 | 7.11 | 89.82 | 0.063 |
| V3N2O2 | 14.77 | 90.09 | 0.335 |
| V4C3 | 3.87 | 89.93 | 0.028 |
| V4C3(OH)2 | 16.91 | 89.93 | 0.259 |
| V4C3F2 | 5.33 | 89.82 | 0.029 |
| V4C3H2 | 4.56 | 89.98 | 0.020 |
| V4C3O2 | 6.77 | 90.02 | 0.054 |
| V4N3 | 2.74 | 89.95 | 0.013 |
| V4N3(OH)2 | 8.64 | 89.99 | 0.074 |
| V4N3F2 | 4.01 | 89.98 | 0.017 |
| V4N3H2 | 3.72 | 90.10 | 0.013 |
| V4N3O2 | 5.25 | 90.08 | 0.030 |
| VCrN(NCS)2 | 475.11 | 86.26 | 303.262 |
| VCrN(SCN)2 | 54.23 | 90.01 | 4.602 |
| VCrNBr2 | 36.09 | 90.18 | 2.310 |
| VCrNF2 | 3.33 | 89.72 | 0.024 |
| VMoN(NCO)2 | 15.74 | 90.10 | 0.384 |
| VMoN(NCS)2 | 351.85 | 87.70 | 161.120 |
| VMoN(OCN)2 | 17.88 | 90.09 | 0.498 |
| VMoN(SCN)2 | 46.91 | 89.93 | 2.907 |
| VMoNBr2 | 31.91 | 90.17 | 1.563 |
| VMoNCI2 | 17.58 | 90.13 | 0.620 |
| VNbC | 1.95 | 89.99 | 0.015 |
| VNbCF2-(model4) | 3.89 | 90.03 | 0.036 |
| VWN(NCO)2 | 12.94 | 90.07 | 0.196 |
| VWN(OCN)2 | 16.67 | 90.02 | 0.324 |
| VWNBr2 | 25.93 | 90.15 | 0.831 |
| VWNCI2 | 17.49 | 90.14 | 0.455 |
| VWNF2 | 3.35 | 90.26 | 0.015 |
| W1.33C | 447.92 | 80.43 | 314.127 |
| W1.33C(OH)2 | 7.47 | 90.07 | 0.061 |
| W1.33CO2 | 5.33 | 90.21 | 0.035 |
| W2C | 3.67 | 90.08 | 0.015 |
| W2C(OH)2 | 12.03 | 89.96 | 0.086 |
| W2CCl2 | 15.22 | 90.10 | 0.264 |
| W2CF2 | 5.16 | 89.79 | 0.016 |
| W2CO2 | 4.28 | 89.98 | 0.016 |
| W2Hf2C3O2 | 9.68 | 90.03 | 0.035 |
| W2HfC2 | 2.85 | 89.88 | 0.006 |
| W2HfC2O2 | 12.57 | 90.02 | 0.071 |
| W2N | 2.40 | 89.89 | 0.007 |
| W2N(OH)2 | 15.75 | 90.01 | 0.135 |
| W2NF2 | 5.33 | 90.06 | 0.015 |
| W2NO2 | 5.96 | 90.07 | 0.023 |
| W2Ti2C3O2 | 8.88 | 89.99 | 0.044 |
| W2TiC2O2 | 11.83 | 89.93 | 0.087 |
| W2Zr2C3O2 | 9.80 | 90.03 | 0.045 |
| W2ZrC2 | 2.90 | 89.84 | 0.007 |
| W2ZrC2O2 | 13.03 | 89.95 | 0.091 |
| W3C2 | 2.95 | 90.08 | 0.006 |
| W3C2(OH)2 | 18.08 | 89.97 | 0.146 |
| W3C2F2 | 9.75 | 89.98 | 0.027 |
| W3C2O2 | 11.45 | 89.98 | 0.056 |
| W3N2 | 3.06 | 89.89 | 0.007 |
| W3N2(OH)2 | 0.03 | 83.33 | 0.000 |
| W3N2F2 | 8.60 | 89.99 | 0.017 |
| W3N2O2 | 11.80 | 90.01 | 0.073 |
| W4C3 | 5.31 | 90.05 | 0.019 |
| W4C3(OH)2 | 10.90 | 89.94 | 0.040 |
| W4C3F2 | 5.47 | 89.88 | 0.011 |
| W4C3H2 | 5.58 | 90.05 | 0.014 |
| W4C3O2 | 8.15 | 89.91 | 0.030 |
| W4N3 | 7.26 | 90.07 | 0.033 |
| W4N3(OH)2 | 11.81 | 90.04 | 0.053 |
| W4N3F2 | 6.11 | 90.19 | 0.018 |
| W4N3H2 | 4.81 | 89.99 | 0.009 |
| W4N3O2 | 4.56 | 89.95 | 0.010 |
| WCrC | 2.29 | 89.94 | 0.010 |
| WCrCO2-(model4) | 4.28 | 90.05 | 0.024 |
| Y2C | 2.25 | 90.04 | 0.015 |
| Y2C(CN)2 | 6.71 | 90.08 | 0.076 |
| Y2C(NCO)2 | 11.83 | 90.03 | 0.217 |
| Y2C(NCS)2 | 44.84 | 90.03 | 1.928 |
| Y2C(OCI)2 | 14.65 | 90.05 | 0.356 |
| Y2C(OCN)2 | 12.18 | 90.14 | 0.232 |
| Y2C(OH)2 | 4.34 | 89.77 | 0.028 |
| Y2C(SCN)2 | 30.09 | 90.04 | 1.145 |
| Y2CBr2 | 13.08 | 90.00 | 0.257 |
| Y2CCl2 | 10.92 | 89.99 | 0.239 |
| Y2CF2 | 3.70 | 90.04 | 0.025 |
| Y2CO2 | 5.52 | 90.16 | 0.063 |
| Y2N | 2.07 | 89.96 | 0.012 |
| Y2N(OH)2 | 4.55 | 90.22 | 0.029 |
| Y2NF2 | 3.39 | 90.01 | 0.019 |
| Y2NO2 | 4.81 | 90.01 | 0.047 |
| Y3C2 | 4.17 | 89.95 | 0.023 |
| Y3C2(OH)2 | 2.42 | 89.74 | 0.002 |
| Y3C2F2 | 7.50 | 90.08 | 0.048 |
| Y3C2O2 | 11.79 | 89.93 | 0.087 |
| Y3N2 | 3.53 | 90.18 | 0.016 |
| Y3N2(OH)2 | 10.83 | 90.04 | 0.083 |
| Y3N2F2 | 7.91 | 90.00 | 0.053 |
| Y3N2O2 | 9.72 | 90.08 | 0.063 |
| Y4C3 | 3.75 | 89.90 | 0.019 |
| Y4C3(OH)2 | 2.10 | 89.88 | 0.001 |
| Y4C3F2 | 8.19 | 90.13 | 0.048 |
| Y4C3O2 | 13.30 | 90.18 | 0.153 |
| Y4N3 | 2.74 | 90.14 | 0.010 |
| Y4N3(OH)2 | 7.30 | 89.94 | 0.036 |
| Y4N3F2 | 5.82 | 90.00 | 0.033 |
| Y4N3O2 | 6.68 | 90.08 | 0.037 |
| YCrC(NCO)2 | 13.25 | 90.06 | 0.284 |
| YCrC(NCS)2 | 171.18 | 89.36 | 46.344 |
| YCrC(OCN)2 | 14.42 | 90.04 | 0.328 |
| YCrC(OH)2 | 7.34 | 89.93 | 0.086 |
| YCrCBr2 | 19.63 | 90.21 | 0.641 |
| YCrCCl2 | 12.27 | 90.21 | 0.338 |
| YCrCF2 | 4.28 | 90.19 | 0.036 |
| YHfN(SCN)2 | 27.49 | 90.16 | 0.837 |
| YHfNO2 | 4.38 | 90.01 | 0.021 |
| YMoN(NO)2 | 3.43 | 89.99 | 0.019 |
| YNbCO2 | 4.19 | 90.00 | 0.031 |
| YTaCO2 | 4.22 | 89.90 | 0.000 |
| YTiN(NO)2 | 4.10 | 90.11 | 0.032 |
| YTiNO2 | 4.16 | 89.92 | 0.031 |
| YVCO2 | 3.98 | 90.08 | 0.034 |
| YVNF2 | 4.01 | 90.04 | 0.028 |
| YZrNO2 | 4.48 | 89.79 | 0.030 |
| Zr2C | 1.88 | 89.74 | 0.012 |
| Zr2C(OH)2 | 5.60 | 89.80 | 0.041 |
| Zr2CF2 | 3.39 | 90.03 | 0.018 |
| Zr2CF2-(model2) | 3.86 | 90.21 | 0.024 |
| Zr2CF2-(model3) | 3.41 | 89.91 | 0.028 |
| Zr2CO2 | 4.43 | 89.83 | 0.035 |
| Zr2CrCN | 5.38 | 89.96 | 0.051 |
| Zr2CrCNO2 | 10.78 | 89.98 | 0.116 |
| Zr2HfCN | 4.51 | 89.93 | 0.024 |
| Zr2HfCNO2 | 10.55 | 90.00 | 0.076 |
| Zr2MoCN | 5.01 | 89.98 | 0.038 |
| Zr2MoCNO2 | 10.46 | 89.98 | 0.094 |
| Zr2N | 2.25 | 89.83 | 0.013 |
| Zr2N(OH)2 | 5.61 | 89.96 | 0.039 |
| Zr2NbCN | 5.00 | 89.98 | 0.038 |
| Zr2NbCNO2 | 10.62 | 90.05 | 0.098 |
| Zr2NF2 | 3.09 | 90.21 | 0.014 |
| Zr2NF2-(model2) | 3.65 | 90.22 | 0.027 |
| Zr2NF2-(model4) | 3.86 | 89.68 | 0.022 |
| Zr2NO2 | 3.88 | 90.01 | 0.025 |
| Zr2TaCN | 4.88 | 89.89 | 0.001 |
| Zr2TaCNO2 | 10.23 | 90.08 | 0.002 |
| Zr2TiCN | 5.11 | 89.96 | 0.047 |
| Zr2TiCNO2 | 10.58 | 90.07 | 0.114 |
| Zr2VCN | 5.05 | 90.10 | 0.046 |
| Zr2VCNO2 | 10.33 | 90.01 | 0.107 |
| Zr3C2 | 3.69 | 89.89 | 0.023 |
| Zr3C2(OH)2 | 14.17 | 89.89 | 0.159 |
| Zr3C2F2 | 5.88 | 89.91 | 0.029 |
| Zr3C2H2 | 5.21 | 90.09 | 0.017 |
| Zr3C2O2 | 8.76 | 90.06 | 0.076 |
| Zr3CN | 4.62 | 89.83 | 0.034 |
| Zr3CNO2 | 10.48 | 90.02 | 0.113 |
| Zr3N2(OH)3 | 15.71 | 90.01 | 0.190 |
| Zr3N2 | 3.17 | 89.84 | 0.013 |
| Zr3N2F2 | 5.69 | 89.92 | 0.022 |
| Zr3N2H2 | 5.54 | 90.14 | 0.019 |
| Zr3N2O2 | 7.53 | 90.26 | 0.053 |
| Zr4C3 | 3.99 | 90.12 | 0.021 |
| Zr4C3(OH)2 | 8.48 | 89.80 | 0.039 |
| Zr4C3F2 | 6.10 | 89.92 | 0.026 |
| Zr4C3H2 | 8.09 | 89.89 | 0.045 |
| Zr4C3O2 | 8.46 | 89.92 | 0.058 |
| Zr4N3 | 3.12 | 89.99 | 0.011 |
| Zr4N3(OH)2 | 8.61 | 89.96 | 0.038 |
| Zr4N3F2 | 5.12 | 89.99 | 0.017 |
| Zr4N3O2 | 6.84 | 90.02 | 0.036 |
| ZrCrNO2 | 4.23 | 89.84 | 0.030 |
| ZrHfCO2 | 4.26 | 89.70 | 0.019 |
| ZrMoCO2 | 3.24 | 90.00 | 0.016 |