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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Dec-2022	/Redox HFIP_s2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-789.445207; Eh
	26-Dec-2022	/Redox H2O_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-76.4721487; Eh
	6-Sep-2022	/L-cys_adsorption/Low_coverage (52-1)-L-cys	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-248.19417117; eV
	6-Feb-2025	/MASnBr3_Pm3m HSE06	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-63.19486007; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-13-OOH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOHSE2PBE	SDD 6-31G* 6-31+G* GEN*	-3156.52448308; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-MOF-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3004.33265666; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-OH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3080.12809969; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-H₂O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* 6-31+G* GEN*	-76.3922098093; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-H₂-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RM06L	6-31G* GEN*	-1.17026402278; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE0-H₂-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RPBE1PBE	6-31G* GEN*	-1.16704685000; Eh

Results 22391-22400 of 101953 (Search time: 0.015 seconds).