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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Jan-2017	OH	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G*	-75.9476898532; Eh
	4-Jan-2022	/Starting_Materials/opt/Single_Points Psyn_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GEN	-809.4031519; Eh
	2-Aug-2018	MDsnap_dimer2_4340	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2219.18774724; eV
	26-Jan-2017	3c-H	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-841.980528693; Eh
	26-Jan-2017	2c+H	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-992.958585360; Eh
	26-Jan-2017	3e	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-918.469450734; Eh
	26-Jan-2017	1c	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1255.43774291; Eh
	26-Jan-2017	HO···OH-·	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-151.713748250; Eh
	26-Jan-2017	3c	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-842.454300248; Eh
	26-Jan-2017	3b	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G*	-843.134527535; Eh

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