Mixture Gas Adsorption PSA

Table 1. CO₂/H₂ mixture adsorption performance of MXene structures at PSA conditions.

MXene	CO2/H2 Selectivity	%R	APS
	10 bar 35°C	PSA	PSA
(CrV)3C2	6.51	90.21	0.875
(Mo0.66Y0.33)2CO2	4.31	89.98	0.290
(TiV)3C2	6.77	90.10	1.033
(TiV)C(OH)2	3.62	90.26	0.332
(TiV)CF2	4.08	89.96	0.396
(TiV)CO2	4.08	89.96	0.396
(W0.66Y0.33)2CO2	30.05	88.77	4.597
Cr2C	2.88	90.04	0.301
Cr2C(OH)2	6.56	89.86	0.802
Cr2CBr2	34.31	90.02	15.554
Cr2CCl2	19.56	90.55	8.086
Cr2CF2	3.18	89.98	0.220
Cr2CFCl	5.21	90.06	0.578
Cr2CH2	2.46	89.71	0.137
Cr2CO2	5.95	90.20	0.690
Cr2CS2	115.67	86.98	144.221
Cr2HfCN	7.29	90.56	0.752
Cr2HfCNO2	15.90	90.26	2.224
Cr2MoCN	8.64	90.75	1.428
Cr2MoCNO2	16.93	90.39	3.297
Cr2N	2.20	89.92	0.137
Cr2N(OH)2	6.08	89.84	0.658
Cr2Nb2C3	6.05	90.39	0.548
Cr2NbCN	9.15	90.89	1.639
Cr2NbCNO2	17.49	90.39	3.572
Cr2NF2	2.84	89.88	0.157
Cr2NH2	2.72	89.76	0.150
Cr2NO2	3.74	90.04	0.301
Cr2Ta2C3	5.26	90.38	0.004
Cr2TaC2	2.93	90.00	0.002
Cr2TaCN	8.14	90.78	0.016
Cr2TaCNO2	16.55	90.37	0.045
Cr2Ti2C3	6.87	90.52	0.968
Cr2TiC2	3.43	89.96	0.251
Cr2TiC2(OH)2	5.22	48.75	0.150
Cr2TiC2F2	15.58	90.89	3.923
Cr2TiC2O2	15.81	90.38	3.512
Cr2TiCN	9.79	90.96	2.332
Cr2TiCNO2	18.52	90.47	4.836
Cr2V2C3	7.14	90.49	1.004
Cr2VC2	3.44	90.14	0.249
Cr2VCN	10.34	91.04	2.594
Cr2VCNO2	18.20	90.46	4.630
Cr2ZrCN	9.40	92.00	1.692
Cr2ZrCNO2	26.49	90.28	7.263
Cr3C2	4.14	90.17	0.410
Cr3C2(OH)2	12.78	89.56	1.735
Cr3C2F2	5.52	89.89	0.353
Cr3C2H2	6.43	89.93	0.569
Cr3C2O2	26.30	88.34	11.989
Cr3CN	9.63	90.88	2.230
Cr3CNO2	21.86	90.79	6.696
Cr3N2	2.90	89.96	0.137
Cr3N2(OH)2	9.94	89.90	0.968
Cr3N2H2	7.05	90.15	0.725
Cr3N2O2	9.84	89.84	0.957
Cr4C3	4.45	90.22	0.392
Cr4C3(OH)2	9.94	89.90	0.968
Cr4C3F2	4.60	89.98	0.231
Cr4C3H2	5.34	89.98	0.334
Cr4C3O2	6.96	90.13	0.526
Cr4N3	2.77	90.03	0.141
Cr4N3(OH)2	8.31	89.79	0.645
Cr4N3F2	3.92	89.97	0.157
Cr4N3H2	4.45	90.06	0.212
Cr4N3O2	5.25	89.99	0.286
CrMoCF2	3.62	90.05	0.249
CrWCF2	4.10	90.21	0.219
Hf2C	2.82	89.95	0.109
Hf2C(OH)2	6.27	89.75	0.278
Hf2CF2	3.52	89.85	0.106
Hf2CF2  -(model2)	3.58	89.97	0.122
Hf2CF2  -(model3)	3.07	90.05	0.133
Hf2CF2  -(model4)	3.06	90.00	0.116
Hf2CO2	4.79	90.10	0.224
Hf2CO2  -(model2)	3.95	89.86	0.118
Hf2CO2  -(model3)	3.34	90.06	0.137
Hf2CO2  -(model4)	3.54	90.13	0.165
Hf2CrCN	5.14	90.30	0.275
Hf2CrCNO2	10.53	89.86	0.627
Hf2MoCN	7.81	90.63	0.493
Hf2MoCNO2	23.90	89.36	2.287
Hf2N	2.39	90.04	0.072
Hf2N(OH)2	7.55	89.74	0.350
Hf2NbCN	4.70	90.24	0.208
Hf2NbCNO2	10.58	89.81	0.571
Hf2NF2	3.63	89.80	0.091
Hf2NF2  -(model2)	4.14	89.95	0.127
Hf2NF2  -(model4)	4.37	90.21	0.261
Hf2NO2	4.26	89.96	0.167
Hf2TaCN	4.67	90.15	0.005
Hf2TaCNO2	11.07	89.69	0.017
Hf2TiCN	4.88	90.21	0.250
Hf2TiCNO2	10.26	89.86	0.600
Hf2VCN	4.83	90.26	0.243
Hf2VCNO2	10.22	89.83	0.597
Hf2ZrCN	4.39	90.13	0.183
Hf2ZrCNO2	10.43	89.74	0.553
Hf3C2	4.09	90.20	0.145
Hf3C2(OH)2	8.30	89.64	0.224
Hf3C2F2	5.88	89.84	0.157
Hf3C2H2	3.24	89.65	0.029
Hf3C2O2	8.95	89.86	0.410
Hf3CN	4.18	90.14	0.144
Hf3CNO2	10.11	90.01	0.541
Hf3N2	3.39	89.99	0.079
Hf3N2(OH)2	6.27	89.56	0.095
Hf3N2F2	5.92	89.68	0.127
Hf3N2H2	4.71	89.68	0.063
Hf3N2O2	7.71	89.83	0.287
Hf4C3	3.43	89.96	0.067
Hf4C3(OH)2	7.43	89.74	0.223
Hf4C3F2	6.20	89.83	0.145
Hf4C3H2	4.27	89.68	0.045
Hf4C3O2	9.04	89.98	0.345
Hf4N3	3.24	89.99	0.060
Hf4N3(OH)2	9.04	89.45	0.229
Hf4N3F2	5.20	89.79	0.094
Hf4N3H2	3.94	89.72	0.040
Hf4N3O2	7.34	89.99	0.217
HfCrNO2	4.29	89.92	0.204
Mn2C	2.89	89.97	0.299
Mn2C(OH)2	6.35	89.87	0.723
Mn2CF2	3.30	89.99	0.206
Mn2CO2	4.16	90.02	0.368
Mn2N	2.17	89.90	0.121
Mn2N(OH)2	4.75	89.75	0.412
Mn2NF2	2.74	89.91	0.143
Mn2NO2	3.84	89.95	0.289
Mn3C2	4.17	90.13	0.402
Mn3C2(OH)2	13.51	89.47	1.794
Mn3C2F2	5.46	89.80	0.331
Mn3C2O2	7.64	90.04	0.707
Mn3N2	2.98	90.13	0.205
Mn3N2(OH)2	12.34	89.46	1.327
Mn3N2F2	4.46	89.80	0.218
Mn4C3	4.47	90.13	0.375
Mn4C3(OH)2	12.08	89.67	1.242
Mn4C3F2	5.19	89.84	0.251
Mn4C3O2	6.26	90.14	0.420
Mn4N3	3.78	90.07	0.172
Mn4N3(OH)2	10.87	89.73	0.951
Mn4N3O2	5.10	89.99	0.259
Mo1.33C	4.55	89.99	0.720
Mo2C	3.30	90.11	0.254
Mo2C(NCS)2	338.66	62.57	224.302
Mo2C(OCN)2	22.49	89.97	5.575
Mo2C(OH)2	5.15	89.82	0.356
Mo2C(SCN)2	51.40	88.03	19.835
Mo2CBr2	28.90	89.71	8.588
Mo2CCl2	16.10	90.28	3.866
Mo2CF2	3.10	89.97	0.151
Mo2CF2  -(model4)	4.21	90.13	0.370
Mo2CO2	5.82	89.99	0.415
Mo2CO2  -(model4)	3.92	89.99	0.232
Mo2CrCN	7.46	90.62	0.904
Mo2CrCNO2	13.11	90.20	1.733
Mo2CS2	2.81	89.95	0.117
Mo2Hf2C3O2	9.79	89.94	0.424
Mo2HfC2	2.64	89.93	0.070
Mo2HfC2O2	11.41	89.71	0.775
Mo2HfCN	5.72	90.28	0.360
Mo2HfCNO2	12.41	90.13	1.087
Mo2N	2.79	90.12	0.140
Mo2N(OH)2	14.92	89.60	1.908
Mo2Nb2C3	5.32	90.29	0.326
Mo2NbC2	2.83	89.95	0.098
Mo2NbCN	6.54	90.42	0.574
Mo2NbCNO2	13.12	90.20	1.490
Mo2NF2	5.09	89.75	0.233
Mo2NO2	5.45	89.95	0.340
Mo2ScC2	2.88	90.01	0.124
Mo2ScC2O2	11.01	89.69	1.017
Mo2Ta2C3	4.85	90.26	0.003
Mo2TaCN	6.18	90.40	0.009
Mo2TaCNO2	12.31	90.12	0.025
Mo2TaC2	2.69	89.84	0.002
Mo2Ti2C3	6.06	90.43	0.542
Mo2Ti2C3(OH)1.5F0.5	15.13	89.72	1.719
Mo2Ti2C3O1.5F0.5	8.10	90.13	0.577
Mo2Ti2C3O2	9.24	89.92	0.655
Mo2TiC2	2.99	90.05	0.129
Mo2TiC2(O1.5F0.5)	15.83	88.63	2.214
Mo2TiC2(OH)2	21.19	89.31	3.449
Mo2TiC2F2	10.39	90.61	1.424
Mo2TiC2O2	10.18	89.95	0.941
Mo2TiCN	6.97	90.59	0.799
Mo2TiCNO2	12.89	90.17	1.688
Mo2V2C3	6.10	90.43	0.536
Mo2VC2	2.99	89.94	0.128
Mo2VCN	6.89	90.54	0.780
Mo2VCNO2	12.55	90.19	1.601
Mo2Zr2C3O2	9.83	89.80	0.587
Mo2ZrC2	2.75	90.02	0.094
Mo2ZrC2O2	12.43	89.76	1.151
Mo2ZrCN	5.98	90.38	0.503
Mo2ZrCNO2	12.59	90.09	1.393
Mo3C2	5.25	90.25	0.343
Mo3C2(OH)2	3.45	89.73	0.029
Mo3C2F2	8.92	89.57	0.405
Mo3C2H2	9.07	89.79	0.650
Mo3C2O2	15.28	89.79	1.593
Mo3CN	6.23	90.44	0.544
Mo3N2	3.86	89.95	0.150
Mo3N2(OH)2	0.66	89.72	0.001
Mo3N2F2	8.60	89.53	0.328
Mo3N2H2	5.24	89.91	0.226
Mo3N2O2	13.24	89.60	0.944
Mo4C3	5.36	90.32	0.347
Mo4C3(OH)2	11.13	89.54	0.674
Mo4C3F2	5.45	89.87	0.194
Mo4C3O2	8.37	90.02	0.477
Mo4N3	3.61	90.10	0.128
Mo4N3(OH)2	7.04	89.79	0.314
Mo4N3F2	4.07	89.89	0.121
Mo4N3H2	4.56	89.75	0.103
Mo4N3O2	4.93	90.10	0.198
MoCrC	2.20	89.93	0.139
MoCrCO2  -(model4)	4.43	90.08	0.351
MoWC	2.13	89.87	0.073
MoWC(NCO)2	18.69	89.98	3.052
MoWC(OCN)2	22.30	90.00	4.245
MoWC(SCN)2	49.97	88.20	15.541
MoWCCl2	18.61	90.72	4.206
MoWCF2	1.12	89.82	0.031
MoWCO2-(model2)	4.57	90.10	0.215
Nb0.4V1.6C	32.67	88.17	44.804
Nb0.8V1.2C	10.62	88.79	4.579
Nb1.2V0.8C	6.37	89.95	1.544
Nb1.33C	135.40	33.60	180.920
Nb1.6V0.4C	4.10	90.01	0.592
Nb2C	3.05	89.97	0.231
Nb2C(OH)2	6.39	89.73	0.499
Nb2CF2	3.48	89.94	0.175
Nb2CO2	4.62	90.05	0.337
Nb2CrCN	7.30	90.61	0.908
Nb2CrCNO2	13.95	90.07	1.784
Nb2HfCN	5.63	90.32	0.368
Nb2HfCNO2	12.24	89.92	0.965
Nb2MoCN	6.46	90.48	0.611
Nb2MoCNO2	13.43	90.00	1.425
Nb2N	2.44	89.97	0.141
Nb2N(OH)2	5.78	89.99	0.471
Nb2NF2	4.60	89.91	0.215
Nb2NH2	2.12	89.80	0.072
Nb2NO2	4.21	90.12	0.272
Nb2Ta2C3	4.96	90.25	0.003
Nb2TaCN	6.27	90.45	0.010
Nb2TaCNO2	12.88	89.98	0.025
Nb2TiCN	6.71	90.51	0.779
Nb2TiCNO2	14.43	90.02	1.867
Nb2VCN	6.60	90.52	0.749
Nb2VCNO2	13.10	90.03	1.590
Nb2W2C3	5.63	90.33	0.262
Nb2Zr2C3	5.01	90.27	0.311
Nb2ZrCN	5.85	90.39	0.510
Nb2ZrCNO2	11.96	89.92	1.163
Nb3C2	4.65	90.26	0.339
Nb3C2(OH)2	10.32	89.47	0.590
Nb3C2F2	6.51	89.80	0.321
Nb3C2H2	5.50	89.70	0.187
Nb3C2O2	9.42	89.92	0.789
Nb3CN	5.94	90.47	0.536
Nb3CNO2	12.96	89.99	1.350
Nb3N2	3.79	89.92	0.157
Nb3N2(OH)2	1.23	89.57	0.003
Nb3N2F2	8.16	89.59	0.321
Nb3N2H2	6.28	89.78	0.257
Nb3N2O2	8.86	89.84	0.608
Nb4C3	4.70	90.31	0.258
Nb4C3(OH)2	11.65	89.45	0.559
Nb4C3F2	6.98	89.71	0.265
Nb4C3H2	5.13	89.72	0.142
Nb4C3O2	8.86	89.97	0.555
Nb4N3	3.39	90.15	0.129
Nb4N3(OH)2	8.53	89.68	0.415
Nb4N3F2	6.98	91.69	0.271
Nb4N3O2	6.61	90.01	0.322
Nb5C4(OH)2	2.69	89.82	0.013
Nb5C4F2	6.91	89.72	0.204
Nb5C4O2	9.79	90.01	0.486
NbCrN(NCO)2	35.82	89.40	13.064
NbCrN(NCS)2	731.49	36.02	313.647
NbCrN(OCN)2	22.75	90.06	6.611
NbCrN(SCN)2	63.39	87.39	31.843
NbCrNBr2	40.01	90.11	17.380
NbCrNCl2	19.51	90.57	6.789
NbCrNF2	3.78	90.19	0.275
NbMoN(NCO)2	16.80	90.04	3.295
NbMoN(NCS)2	331.95	61.87	217.708
NbMoN(OCN)2	0.21	88.80	0.000
NbMoN(SCN)2	58.44	87.77	24.915
NbMoNBr2	32.39	90.23	11.170
NbMoNCl2	16.01	90.81	4.148
NbMoN(CN)2	7.46	90.26	0.821
NbMoNF2	3.85	90.06	0.251
NbWN(NCO)2	17.36	90.11	2.697
NbWN(NCS)2	338.61	60.58	171.203
NbWN(OCN)2	19.51	90.14	3.373
NbWN(SCN)2	52.50	88.16	17.215
NbWNBr2	36.35	90.07	10.811
NbWNCl2	17.66	90.69	3.758
NbWN(CN)2	5.18	90.20	0.337
NbWNF2	3.61	90.05	0.176
Sc2C	1.91	89.86	0.176
Sc2C(CN)2	4.42	90.10	0.611
Sc2C(NCO)2	2.81	90.12	0.035
Sc2C(NCS)2	310.79	69.69	312.841
Sc2C(OCI)2	23.61	90.66	10.740
Sc2C(OCN)2	2.94	89.71	0.047
Sc2C(OH)2	5.23	89.75	0.573
Sc2C(SCN)2	32.22	89.16	14.782
Sc2CBr2	19.34	90.31	6.278
Sc2CCl2	14.97	90.33	5.561
Sc2CF2	3.10	89.85	0.240
Sc2CF2 -(model2)	4.18	90.14	0.472
Sc2CF2 -(model3)	3.64	90.08	0.464
Sc2CF2 -(model4)	4.45	90.18	0.720
Sc2CO2 -(model3)	3.81	90.05	0.495
Sc2CO2 -(model4)	3.88	90.03	0.410
Sc2N	1.67	89.88	0.114
Sc2N(OH)2	5.06	89.75	0.527
Sc2NF2	2.88	89.85	0.188
Sc2NF2 -(model3)	4.01	90.10	0.543
Sc2NF2 -(model4)	3.78	90.13	0.395
Sc2NO2	3.66	90.01	0.365
Sc2NO2 -(model2)	4.87	89.96	0.504
Sc3C2	3.00	89.88	0.234
Sc3C2(OH)2	7.08	89.51	0.557
Sc3C2Br2	6.62	89.79	0.335
Sc3C2F2	5.31	89.61	0.355
Sc3C2O2	5.45	90.08	0.635
Sc3N2	2.17	89.87	0.111
Sc3N2(OH)2	7.70	89.59	0.560
Sc3N2F2	4.62	89.75	0.264
Sc3N2O2	5.56	89.91	0.478
Sc4C3	3.30	90.01	0.258
Sc4C3(OH)2	7.91	89.53	0.515
Sc4C3F2	5.42	89.76	0.318
Sc4C3O2	7.36	89.96	0.678
Sc4N3	2.24	89.96	0.093
Sc4N3(OH)2	8.08	89.55	0.579
Sc4N3F2	4.33	89.78	0.200
Sc4N3O2	5.52	89.90	0.381
ScCrC(OCN)2	21.60	90.03	7.671
ScCrC(OH)2	7.56	90.02	1.165
ScCrCF2	3.60	90.09	0.329
ScHfN(SCN)2	39.50	88.61	12.034
ScHfNO2	3.85	89.98	0.208
ScNbCO2	4.02	89.98	0.329
ScTaCO2	4.07	90.01	0.004
ScTiNO2	3.92	90.06	0.362
ScVCO2	3.89	90.02	0.377
ScYC(CN)2	5.30	90.02	0.579
ScYC(NCO)2	12.34	90.15	2.530
ScYC(NCS)2	152.61	80.95	138.597
ScYC(OCI)2	12.27	90.43	2.874
ScYC(OCN)2	15.98	90.06	3.913
ScYC(OH)2	5.74	89.87	0.572
ScYC(SCN)2	34.90	89.01	13.685
ScYCBr2	21.27	90.02	6.293
ScYCCl2	11.15	90.31	2.730
ScYCF2	3.63	90.08	0.313
ScZrN(SCN)2	44.74	88.31	19.907
ScZrNO2	3.98	90.09	0.326
Ta2C	3.57	90.12	0.002
Ta2C(OH)2	10.57	89.67	0.008
Ta2CF2	3.63	89.95	0.001
Ta2CO2	4.99	90.10	0.003
Ta2CrCN	6.31	90.42	0.005
Ta2CrCNO2	11.64	89.87	0.010
Ta2HfCN	5.11	90.28	0.003
Ta2HfCNO2	10.64	89.78	0.008
Ta2MoCN	5.82	90.42	0.004
Ta2MoCNO2	11.43	89.93	0.010
Ta2N	2.87	90.08	0.001
Ta2N(OH)2	12.45	89.52	0.009
Ta2NbCN	5.65	90.41	0.004
Ta2NbCNO2	11.18	89.87	0.009
Ta2NF2	5.24	89.81	0.002
Ta2NH2	2.07	89.78	0.000
Ta2NO2	4.33	90.10	0.002
Ta2TiCN	5.96	90.39	0.004
Ta2TiCNO2	12.04	89.85	0.010
Ta2VCN	5.83	90.39	0.004
Ta2VCNO2	11.02	89.90	0.009
Ta2ZrCN	5.24	90.28	0.003
Ta2ZrCNO2	10.82	89.86	0.009
Ta3C2	5.53	90.33	0.003
Ta3C2(OH)2	8.72	89.59	0.002
Ta3C2F2	8.34	89.69	0.003
Ta3C2H2	4.62	89.68	0.001
Ta3C2O2	9.96	89.92	0.006
Ta3CN	4.70	90.37	0.002
Ta3CNO2	11.08	89.85	0.006
Ta3N2	4.58	90.10	0.001
Ta3N2(OH)2	0.32	89.72	0.000
Ta3N2F2	8.70	89.54	0.002
Ta3N2H2	4.93	89.66	0.001
Ta3N2O2	10.18	89.79	0.005
Ta4C3	5.67	90.32	0.002
Ta4C3(OH)2	14.56	89.35	0.006
Ta4C3F2	7.86	89.84	0.002
Ta4C3H2	4.75	89.69	0.001
Ta4C3O2	9.27	90.09	0.004
Ta4N3	4.00	90.14	0.001
Ta4N3(OH)2	9.17	89.60	0.003
Ta4N3F2	4.97	89.83	0.001
Ta4N3H2	4.30	89.74	0.001
Ta4N3O2	7.17	90.08	0.002
TaCrN(OCN)2	19.90	90.03	0.070
TaCrN(SCN)2	36.00	90.69	0.322
TaCrNBr2	45.64	89.45	0.362
TaCrNCl2	21.52	90.41	0.100
TaCrNF2	3.57	90.13	0.003
TaMoN(NCO)2	14.65	90.07	0.041
TaMoN(NCS)2	270.40	69.08	3.382
TaMoN(SCN)2	38.27	88.86	0.169
TaMoNBr2	28.98	90.06	0.177
TaMoNCl2	14.94	90.40	0.054
TaMoNF2	3.74	90.08	0.003
TaWN(CN)2	5.40	90.14	0.007
TaWN(NCO)2	14.72	90.09	0.041
TaWNBr2	32.73	90.10	0.221
TaWNCl2	19.65	90.42	0.087
Ti0.4Nb1.6C	6.66	90.30	1.195
Ti0.8Nb1.2C	12.48	90.56	4.062
Ti1.2Nb0.8C	27.38	89.66	19.934
Ti1.5Nb0.5C	4.17	89.80	0.728
Ti1.6Nb0.4C	7.19	88.47	2.436
Ti10C9F2	31.66	91.56	3.577
Ti10N9F2	13.18	89.35	0.581
Ti2C	2.24	89.86	0.206
Ti2C(OH)2	6.84	89.76	0.884
Ti2CCI2	2.92	89.87	0.154
Ti2CF2	3.18	89.85	0.217
Ti2CF2-(model2)	4.94	90.23	0.688
Ti2CF2-(model3)	4.87	90.21	0.745
Ti2CF2-(model4)	6.43	90.42	1.499
Ti2CO0.11F1.89	4.02	90.02	0.370
Ti2CO0.44F1.56	4.42	90.08	0.454
Ti2CO0.67F1.33	4.45	90.09	0.462
Ti2CO0.89F1.11	4.77	90.26	0.537
Ti2CO1.33F0.67	4.66	90.18	0.519
Ti2CO2	3.99	90.02	0.388
Ti2CO2-(model2)	4.70	90.12	0.535
Ti2CO2-(model3)	4.35	90.16	0.573
Ti2CrCN	8.78	90.74	2.015
Ti2CrCNO2	16.14	90.37	3.738
Ti2HfCN	6.31	90.46	0.624
Ti2HfCNO2	13.90	90.13	1.722
Ti2MoCN	7.35	90.58	1.148
Ti2MoCNO2	14.83	90.27	2.591
Ti2N	1.84	89.94	0.123
Ti2N(OH)2	6.15	89.80	0.704
Ti2Nb2C3	5.68	90.43	0.510
Ti2NbC2	2.91	89.93	0.158
Ti2NbCN	7.39	90.58	1.180
Ti2NbCNO2	15.07	90.21	2.692
Ti2NF2	2.85	89.93	0.171
Ti2NF2-(model2)	5.12	90.30	0.701
Ti2NO2	3.76	89.83	0.314
Ti2NO2-(model4)	7.11	90.44	1.806
Ti2NS2	3.18	89.87	0.169
Ti2Ta2C3	5.68	90.31	0.004
Ti2TaC2	2.77	89.98	0.002
Ti2TaCN	7.09	90.60	0.013
Ti2TaCNO2	14.52	90.26	0.034
Ti2VC2	3.27	89.98	0.247
Ti2VCN	8.06	90.68	1.714
Ti2VCNO2	15.25	90.25	3.370
Ti2ZrCN	6.63	90.45	0.964
Ti2ZrCNO2	14.30	90.15	2.446
Ti3C2	3.33	90.03	0.284
Ti3C2(O0.13F0.83(OH)1.04)	27.06	88.65	7.806
Ti3C2(O0.1F1.1(OH)0.8)	33.79	88.51	11.704
Ti3C2(O0.7F1.3)	13.50	90.86	1.883
Ti3C2(OH)2	15.13	89.46	2.174
Ti3C2Br2	8.03	89.79	0.497
Ti3C2CI2	5.80	89.84	0.350
Ti3C2F2	5.45	89.82	0.375
Ti3C2O2	7.71	89.93	0.828
Ti3C2Se2	4.67	89.58	0.140
Ti3C2Te2	4.17	89.64	0.075
Ti3CN	7.21	90.63	1.442
Ti3CNF2	18.98	90.85	5.908
Ti3CNO2	17.68	90.47	4.679
Ti3N2(OH)3	12.51	89.52	1.379
Ti3N2	2.49	89.94	0.133
Ti3N2F2	4.97	89.76	0.267
Ti3N2H2	7.19	89.82	0.655
Ti3N2O2	9.24	90.08	1.103
Ti4C3	3.39	90.09	0.234
Ti4C3(OH)2	10.92	89.66	1.115
Ti4C3F2	4.97	89.89	0.271
Ti4C3H2	7.26	89.75	0.585
Ti4C3O2	6.77	89.98	0.544
Ti4N3	2.44	90.03	0.099
Ti4N3(OH)2	13.91	89.95	1.842
Ti4N3F2	4.34	89.80	0.185
Ti4N3H2	4.99	89.82	0.255
Ti4N3O2	8.46	89.97	0.514
Ti5C4 (OH)2	21.96	89.21	3.091
Ti5C4F2	7.71	90.17	0.612
Ti5C4O2	8.36	90.00	0.628
Ti5N4F2	6.09	90.02	0.322
Ti6C5F2	15.71	89.73	1.695
Ti6N5F2	11.83	89.65	0.791
Ti7C6F2	20.21	89.23	2.090
Ti7N6F2	13.87	89.36	0.870
Ti8C7F2	26.90	88.86	2.856
Ti8N7F2	13.80	90.09	0.850
Ti9C8F2	23.32	87.39	1.759
Ti9N8F2	10.51	88.44	0.420
TiCrCO2	4.14	90.05	0.374
TiHfCO2	5.26	89.77	0.309
TiHfN(NO)2	3.48	89.91	0.161
TiMoCO2	3.58	90.00	0.220
TiNbC	1.92	89.89	0.146
TiVC	2.00	89.86	0.217
TiWCO2	3.65	89.99	0.158
TiZrCO2	4.61	90.08	0.426
V2C	2.62	90.10	0.256
V2C(OH)2	7.23	89.82	0.970
V2CBr2	2.58	89.67	0.085
V2CF(OH)	4.16	90.08	0.397
V2CF2	3.38	89.96	0.235
V2CO2	4.63	90.10	0.470
V2CrCN	9.01	90.82	2.050
V2CrCNO2	16.91	90.22	3.597
V2HfCN	6.44	90.46	0.635
V2HfCNO2	13.22	89.94	1.416
V2MoCN	7.53	90.56	1.171
V2MoCNO2	14.67	90.10	2.298
V2N	2.02	89.93	0.140
V2N(OH)2	5.34	89.84	0.551
V2Nb2C3	5.81	90.39	0.522
V2NbCN	7.65	90.65	1.225
V2NbCNO2	17.64	89.89	3.050
V2NF2	2.84	89.84	0.167
V2NO2	3.89	90.03	0.327
V2Ta2C3	5.12	90.30	0.004
V2TaC2	5.14	90.25	0.007
V2TaCN	7.31	90.57	0.014
V2TaCNO2	13.91	90.02	0.029
V2Ti2C3	6.60	90.39	0.928
V2TiC2	6.03	90.38	0.980
V2TiCN	8.13	90.73	1.713
V2TiCNO2	16.18	90.15	3.373
V2ZrCN	9.01	90.82	2.050
V2ZrCNO2	14.05	89.99	2.133
V3C2	3.19	90.07	0.233
V3C2(OH)2	20.69	89.28	3.626
V3C2Br2	5.25	89.72	0.179
V3C2CI2	9.40	89.92	0.986
V3C2F2	7.40	89.76	0.559
V3C2O2	8.85	89.92	1.008
V3CN	7.46	90.61	1.461
V3CNO2	17.87	90.51	4.645
V3N2	2.78	89.98	0.134
V3N2(OH)2	35.62	88.86	12.507
V3N2F2	6.91	89.69	0.414
V3N2H2	7.24	89.73	0.628
V3N2O2	17.76	90.40	4.211
V4C3	4.02	90.30	0.299
V4C3(OH)2	18.37	89.40	2.637
V4C3F2	5.52	89.94	0.301
V4C3H2	4.60	89.80	0.199
V4C3O2	7.20	90.10	0.576
V4N3	2.79	90.06	0.129
V4N3(OH)2	9.10	89.83	0.767
V4N3F2	4.04	89.85	0.168
V4N3H2	3.70	89.77	0.122
V4N3O2	5.43	90.01	0.314
VCrN(NCS)2	448.52	49.14	320.694
VCrN(SCN)2	71.57	86.97	45.029
VCrNBr2	56.46	89.42	33.860
VCrNF2	3.33	89.88	0.240
VMoN(NCO)2	18.63	90.08	4.579
VMoN(NCS)2	373.40	57.33	261.944
VMoN(OCN)2	21.63	89.99	6.007
VMoN(SCN)2	59.89	87.65	29.300
VMoNBr2	46.04	89.47	21.244
VMoNCI2	22.39	90.51	8.359
VNbC	1.94	89.91	0.145
VNbCF2-(model4)	4.03	90.15	0.376
VWN(NCO)2	14.71	90.04	2.236
VWN(OCN)2	20.39	90.19	4.054
VWNBr2	36.67	90.10	11.873
VWNCI2	22.41	90.47	6.139
VWNF2	3.41	89.99	0.151
W1.33C	112.01	51.74	104.684
W1.33C(OH)2	7.81	90.00	0.633
W1.33CO2	5.63	90.20	0.374
W2C	3.82	90.14	0.164
W2C(OH)2	12.73	89.57	0.871
W2CCl2	19.45	90.78	3.684
W2CF2	5.26	89.91	0.158
W2CO2	4.36	90.05	0.169
W2Hf2C3O2	10.27	89.86	0.362
W2HfC2	2.87	89.92	0.056
W2HfC2O2	13.46	89.79	0.743
W2N	2.42	89.96	0.067
W2N(OH)2	17.00	89.42	1.364
W2NF2	5.45	89.77	0.151
W2NO2	6.18	90.00	0.242
W2Ti2C3O2	9.62	89.99	0.478
W2TiC2O2	13.16	89.98	0.962
W2Zr2C3O2	10.46	89.80	0.472
W2ZrC2	2.97	90.04	0.071
W2ZrC2O2	14.11	89.62	0.947
W3C2	3.00	89.97	0.061
W3C2(OH)2	19.80	89.30	1.484
W3C2F2	9.84	89.53	0.259
W3C2O2	12.13	89.72	0.572
W3N2	3.10	89.99	0.068
W3N2(OH)2	0.03	90.20	0.000
W3N2F2	8.62	89.52	0.160
W3N2O2	13.37	90.15	0.842
W4C3	5.70	90.34	0.214
W4C3(OH)2	11.30	89.50	0.390
W4C3F2	5.60	89.85	0.116
W4C3H2	5.90	90.12	0.148
W4C3O2	8.92	90.24	0.336
W4N3	8.17	90.60	0.399
W4N3(OH)2	13.04	89.96	0.581
W4N3F2	6.54	90.30	0.203
W4N3H2	5.12	90.27	0.103
W4N3O2	4.75	90.21	0.108
WCrC	2.29	89.96	0.098
WCrCO2-(model4)	4.43	90.07	0.247
Y2C	2.26	90.01	0.151
Y2C(CN)2	7.07	90.00	0.805
Y2C(NCO)2	12.76	89.88	2.306
Y2C(NCS)2	54.41	88.51	20.016
Y2C(OCI)2	17.37	90.17	4.295
Y2C(OCN)2	13.51	90.07	2.587
Y2C(OH)2	4.40	89.77	0.279
Y2C(SCN)2	34.94	89.19	12.184
Y2CBr2	14.66	90.03	2.891
Y2CCl2	12.14	90.15	2.698
Y2CF2	3.74	89.94	0.249
Y2CO2	5.78	90.26	0.680
Y2N	2.06	89.85	0.113
Y2N(OH)2	4.57	89.72	0.286
Y2NF2	3.42	89.92	0.187
Y2NO2	5.03	90.18	0.507
Y3C2	4.22	89.86	0.228
Y3C2(OH)2	2.33	89.64	0.020
Y3C2F2	7.62	89.73	0.477
Y3C2O2	11.78	89.52	0.826
Y3N2	3.58	89.86	0.156
Y3N2(OH)2	11.06	89.48	0.805
Y3N2F2	8.22	89.87	0.541
Y3N2O2	9.84	89.62	0.609
Y4C3	3.85	90.10	0.202
Y4C3(OH)2	2.09	89.76	0.014
Y4C3F2	8.45	89.79	0.480
Y4C3O2	14.26	89.97	1.634
Y4N3	2.79	89.96	0.106
Y4N3(OH)2	7.39	89.59	0.350
Y4N3F2	6.06	90.09	0.347
Y4N3O2	6.90	89.94	0.376
YCrC(NCO)2	14.95	90.00	3.209
YCrC(NCS)2	221.79	74.44	195.701
YCrC(OCN)2	16.36	89.93	3.693
YCrC(OH)2	7.61	89.84	0.877
YCrCBr2	25.13	90.19	8.366
YCrCCl2	14.46	90.50	4.205
YCrCF2	4.47	90.18	0.383
YHfN(SCN)2	33.42	89.28	9.399
YHfNO2	4.48	89.92	0.210
YMoN(NO)2	3.50	89.99	0.199
YNbCO2	4.32	90.11	0.328
YTaCO2	4.34	90.03	0.004
YTiN(NO)2	4.21	90.04	0.334
YTiNO2	4.28	90.06	0.317
YVCO2	4.09	90.01	0.345
YVNF2	4.08	89.91	0.280
YZrNO2	4.64	90.01	0.310
Zr2C	1.90	89.96	0.116
Zr2C(OH)2	5.68	89.74	0.405
Zr2CF2	3.48	89.96	0.182
Zr2CF2-(model2)	3.95	89.99	0.248
Zr2CF2-(model3)	3.49	90.17	0.289
Zr2CO2	4.58	90.15	0.364
Zr2CrCN	5.79	90.38	0.578
Zr2CrCNO2	11.69	89.99	1.259
Zr2HfCN	4.76	90.29	0.267
Zr2HfCNO2	11.28	89.87	0.803
Zr2MoCN	5.30	90.32	0.415
Zr2MoCNO2	11.21	89.88	0.997
Zr2N	2.26	89.93	0.126
Zr2N(OH)2	5.66	89.70	0.385
Zr2NbCN	5.28	90.28	0.415
Zr2NbCNO2	11.48	89.98	1.055
Zr2NF2	3.10	89.87	0.143
Zr2NF2-(model2)	3.74	90.04	0.274
Zr2NF2-(model4)	3.95	89.98	0.228
Zr2NO2	4.03	90.10	0.263
Zr2TaCN	5.16	90.29	0.007
Zr2TaCNO2	11.01	89.90	0.018
Zr2TiCN	5.45	90.32	0.524
Zr2TiCNO2	11.39	89.82	1.206
Zr2VCN	5.37	90.28	0.504
Zr2VCNO2	11.09	89.91	1.139
Zr3C2	3.82	90.14	0.237
Zr3C2(OH)2	14.91	89.36	1.568
Zr3C2F2	5.94	89.76	0.283
Zr3C2H2	5.20	89.66	0.162
Zr3C2O2	9.23	89.96	0.793
Zr3CN	4.84	90.20	0.363
Zr3CNO2	11.51	90.06	1.252
Zr3N2(OH)3	16.85	89.43	1.915
Zr3N2	3.22	90.00	0.136
Zr3N2F2	5.77	89.69	0.219
Zr3N2H2	5.55	89.65	0.187
Zr3N2O2	7.81	89.81	0.534
Zr4C3	4.15	90.15	0.221
Zr4C3(OH)2	8.52	89.56	0.370
Zr4C3F2	6.21	89.80	0.260
Zr4C3H2	8.43	89.78	0.459
Zr4C3O2	8.98	90.00	0.618
Zr4N3	3.16	89.98	0.107
Zr4N3(OH)2	8.72	89.55	0.366
Zr4N3F2	5.26	89.87	0.171
Zr4N3O2	7.19	90.00	0.377
ZrCrNO2	4.42	90.11	0.319
ZrHfCO2	4.32	89.90	0.195
ZrMoCO2	3.30	90.03	0.166