Table 4. Top 10 MOFs for CO₂/H₂, CO₂/N₂, and CO₂/CH₄ Separations Based on the Performance Evaluation Metrics Computed Using Dreiding or UFF in the Molecular Simulations.

Dreiding								UFF
S		ΔN (mol/kg)		Ssp		R (%)		S		ΔN (mol/kg)		Ssp		R (%)
CO2/H2
EMIVAY	2237.35	EMIHAK	2.22	EYOQAL	399712.29	GALBUS	90.64	EYOQAL	3119.09	HAJKOU	2.34	EYOQAL	689817.90	GALBUS	91.12
EYOQAL	2074.29	HAJKOU	1.94	EMIVAY	320862.42	IDIWOH	90.53	EMIVAY	2657.41	EMIHAK	2.11	EMIVAY	396894.35	DIDBID	90.89
BERGAI01	1692.67	EYOPOY	1.78	BERGAI01	204453.75	LECQEQ	90.52	BERGAI01	1977.81	EYOPOY	2.10	OCIZIL	275032.38	DIDBOJ	90.81
EYOPUE	1185.13	AJIHOQ	1.66	EMIHAK	153268.06	DIDBID	90.45	BOWSIQ	1574.21	ACODED	2.01	BERGAI01	267405.19	EMIHAK	90.72
KEYFIF01	1145.27	EYOQAL	1.65	KEYFIF01	124385.74	WOBHIF	90.38	EYOPUE	1526.30	HAJKIO	1.98	BOWSIQ	247581.23	IDIWOH	90.65
QIFLOI	1115.11	RAYLIO	1.57	KEYFIF	115796.15	DIDBOJ	90.34	LUXDEO	1492.43	AJIHOQ	1.93	HAJKOU	239714.86	HASSUR	90.47
KEYFIF	1102.57	HAJKIO	1.50	HAJKOU	113261.26	LARVIL	90.32	OCIZIL	1371.82	DEJROB	1.89	QIFLOI	200871.41	LARVIL	90.42
BOWSIQ	979.93	EMIVAY	1.47	QIFLOI	104208.24	KUGZIW	90.32	QIFLOI	1354.35	LUXDEO	1.86	LUXDEO	190800.84	KUGZIW	90.36
PEQHOK	808.73	NUTQEZ	1.42	BOWSIQ	87513.61	OWIVEW	90.29	KEYFIF01	1272.47	NEFTOJ	1.83	EBEMOO	163889.32	LUKLIN	90.31
HAJKOU	769.15	RAYLOU	1.42	OCIZIL	86404.58	HECQUB	90.27	KEYFIF	1237.20	RAYLIO	1.76	KEYFIF01	153588.38	LECQEQ	90.31
CO2/N2
KEYFIF01	202.30	EMIHAK	2.12	KEYFIF01	5178.36	IDIWOH	90.47	KEYFIF01	197.48	HAJKOU	2.19	EYOQAL	8980.72	LECQEQ	90.83
KEYFIF	196.58	HAJKOU	1.77	KEYFIF	4875.75	LARVIL	90.44	KEYFIF	192.48	EMIHAK	1.98	KEYFIF01	4538.97	GALBUS	90.71
EMIVAY	119.89	RAYLIO	1.58	EYOQAL	2364.93	GALBUS	90.42	EYOQAL	183.24	AJIHOQ	1.83	KEYFIF	4415.73	DIDBID	90.62
EYOQAL	114.87	EYOQAL	1.57	EMIVAY	1410.22	LECQEQ	90.38	EMIVAY	140.05	ACODED	1.82	EMIVAY	2375.10	WOBHIF	90.50
RAYLIO	88.62	AJIHOQ	1.56	BERGAI01	1065.31	OWIVEW	90.31	BERGAI01	123.01	HAJKIO	1.81	BERGAI01	2276.71	IDIWOH	90.48
BERGAI01	88.05	EYOPOY	1.47	EMIHAK	933.91	DIDBOJ	90.30	EYOPUE	105.87	EYOPOY	1.79	LUXDEO	1634.31	DIDBOJ	90.43
EYOPUE	83.33	EMIVAY	1.38	RAYLIO	863.30	DIDBID	90.27	LUXDEO	98.70	DEJROB	1.78	OCIZIL	1265.47	LARVIL	90.40
QIFLOI	75.48	RAYLOU	1.36	QIFLOI	802.52	KUGZIW	90.24	BOWSIQ	92.95	NEFTOJ	1.75	HAJKOU	1247.89	KUGZIW	90.25
YOZBOF	73.58	NUTQEZ	1.36	EBEMOO	682.03	LUKLIN	90.22	RAYLIO	84.30	RAYLIO	1.72	QIFLOI	1120.95	HECQUB	90.23
BOWSIQ	73.17	HAJKIO	1.34	NUJCIE	656.31	OWITAQ	90.22	EBEMOO	80.76	LUXDEO	1.71	EBEMOO	1118.21	LUKLIN	90.21
CO2/CH4
KEYFIF01	59.38	LECQEQ	3.81	KEYFIF01	2276.69	IDIWOH	91.48	GIWNUV	60.97	DIDBID	4.03	EYOQAL	10698.50	IDIWOH	91.68
KEYFIF	55.29	AJIHOQ	3.63	KEYFIF	1919.38	OWIVEW	91.12	KEYFIF	51.86	NUTQEZ	4.02	GIWNUV	1622.66	LARVIL	91.17
GIWNUV	47.61	NUTQEZ	3.63	GIWNUV	1247.37	KUGZIW	90.78	KEYFIF01	51.82	GALBUS	3.98	KEYFIF	1619.34	HECQUB	91.03
EYOPUE	22.29	FIQCEN	3.47	EYOQAL	509.95	WOBHIF	90.74	EYOQAL	30.22	AJIHOQ	3.80	KEYFIF01	1609.06	LUKLIN	90.73
EYOQAL	18.71	EMIHAK	3.43	EMIHAK	503.76	OWITAQ	90.73	EYOPUE	27.33	NEFTOJ	3.77	EYOPUE	987.38	OWIVEW	90.69
LARVIL	18.52	HASSUR	3.39	LARVIL	389.94	OWIVAS	90.72	RAYLIO	18.74	HASSUR	3.70	EMIHAK	600.43	OWIVAS	90.65
RAYLIO	18.39	NEFTOJ	3.17	EYOPUE	365.12	HECQUB	90.69	EMIHAK	16.72	EMIHAK	3.68	HAJKOU	510.59	OWITAQ	90.64
NUJCIE	16.93	EMIHIS	2.74	AJIHOQ	284.63	OWITOE	90.61	NUJCIE	16.69	LECQEQ	3.54	LUXDEO	462.51	OWITOE	90.59
EMIHAK	16.23	GALBUS	2.53	LECQEQ	252.81	LUKLIN	90.61	BOWSIQ	16.43	WOBHIF	3.40	AJIHOQ	371.08	OWITUK	90.58
EMIVAY	16.14	DIDBID	2.50	NUJCIE	232.24	OWITEU	90.57	EMIVAY	15.88	DIDBOJ	3.39	BOWSIQ	348.77	OWITEU	90.55