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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-H₂O-solv	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-31G* 6-31+G* GEN*	-76.3612057; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-13-MOF	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOHSE2PBE	SDD 6-31G* 6-31+G* GEN*	-3005.59757074; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3079.46593090; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-H₂	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* GEN*	-1.17399895397; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-13-OOH-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UOHSE2PBE	SDD 6-31G* 6-31+G* GEN*	-3156.52448295; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3079.46593085; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-OH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3081.83242876; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-H₂O-solv	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06L	6-31G* 6-31+G* GEN*	-76.4337318; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-H₂	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* GEN*	-1.17853936889; Eh
	6-Nov-2020	/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	Frequencies	DFT	-	-1207.52585255; eV

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