ioChem-Find: M-MOF-74_for

M-MOF-74_for_OER

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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-188

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Title	Author(s)	Program	Method(s)	Basis Set	Energy
/Pristine-Fe-MOF-74 B-AFM-DOS	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	DFT	-	-1210.42341291; eV
/Defective-Fe-MOF-74 C-DOS	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	DFT	-	-2371.12117851; eV
/Defective-Fe-MOF-74 D-DOS	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	DFT	-	-2370.99766971; eV
/Pristine-Co-MOF-74 A-OH-AFM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1192.66458220; eV
/Pristine-Co-MOF-74 A-O-AFM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1186.99954852; eV
/Pristine-Co-MOF-74 A-O-AFM-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1186.99682629; eV
/Pristine-Co-MOF-74 A-OOH-AFM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1197.22708073; eV
/Pristine-Co-MOF-74 A-OOH-AFM-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-1197.22595018; eV
/Pristine-Co-MOF-74 A-OH-H₂O-AFM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	DFT	-	-1207.52817545; eV
/Pristine-Co-MOF-74 A-OH-H₂O-AFM-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	DFT	-	-1207.52585255; eV
/Pristine-Co-MOF-74 A-O-H₂O-AFM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	DFT	-	-1201.76314689; eV
/Pristine-Co-MOF-74 A-O-H₂O-AFM-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	DFT	-	-1201.76210496; eV
/Pristine-Co-MOF-74 A-FM-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:46:23) complex	DFT	-	-1183.03722545; eV
/Pristine-Co-MOF-74 A-OH-FM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:46:23) complex	DFT	-	-1192.61249307; eV
/Pristine-Co-MOF-74 A-OH-FM-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:46:23) complex	DFT	-	-1192.60739660; eV
/Pristine-Co-MOF-74 A-O-FM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:46:23) complex	DFT	-	-1187.01931512; eV
/Pristine-Co-MOF-74 A-O-FM-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:46:23) complex	DFT	-	-1187.01812168; eV
/Pristine-Co-MOF-74 A-OOH-FM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:46:23) complex	DFT	-	-1197.08933226; eV
/Pristine-Co-MOF-74 A-OOH-FM-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:46:23) complex	DFT	-	-1197.08622830; eV
/Pristine-Co-MOF-74 A-AFM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex	DFT	-	-1183.05724838; eV

Collection's Items (Sorted by in order): 1 to 20 of 212

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M-MOF-74_for_OER

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