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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 HSE03-H₂O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ROHSE2PBE	6-31G* 6-31+G* GEN*	-76.4641418859; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE0-H₂O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	6-31G* 6-31+G* GEN*	-76.3483658005; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UM06L	SDD 6-31G* 6-31+G* GEN*	-3080.90399882; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-OH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	SDD 6-31G* 6-31+G* GEN*	-3081.55762057; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-H₂O-solv	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G* 6-31+G* GEN*	-76.4470812; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE0-H₂O-solv	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	6-31G* 6-31+G* GEN*	-76.3624932; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-13-OH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOHSE2PBE	SDD 6-31G* 6-31+G* GEN*	-3081.41083633; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-MOF	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3004.33265667; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-H₂	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ROHSE2PBE	6-31G* GEN*	-1.18761439562; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-OOH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3156.96289804; Eh

Results 11-20 of 91 (Search time: 0.001 seconds).