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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 B3LYP-15-H₂O-solv	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G* 6-31+G* GEN*	-76.4061354; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-H₂O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RPBEPBE	6-31G* 6-31+G* GEN*	-76.3475850978; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-H₂O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-31G* 6-31+G* GEN*	-76.3475850978; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-13-H₂-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	ROHSE2PBE	6-31G* GEN*	-1.17693814700; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-13-H₂	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ROHSE2PBE	6-31G* GEN*	-1.17693814700; 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 B3LYP-15-OOH-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3155.22457735; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-OOH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3155.22457734; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-OH-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3081.83242884; 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

Results 21901-21910 of 101953 (Search time: 0.015 seconds).