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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/water/metal_frag aq-ptf5b3lypIV	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-618.7900863; Eh
	9-Nov-2018	/water//water complexes aq-brrhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-505.852534; Eh
	9-Nov-2018	/water/metal_frag aq-FeCO4b3lyp_test_singlet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-577.2863297; Eh
	9-Nov-2018	/water//water complexes aq-brmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1278.1044479; Eh
	9-Nov-2018	/water//water complexes aq-brauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-492.409235; Eh
	9-Nov-2018	/water//water complexes aq-brfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1518.4740458; Eh
	9-Nov-2018	/water/ligands aq-xeb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-15.5393067; Eh
	13-Apr-2021	NiO(100)-3x3-CH2CH2CH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-804.92400306; eV
	9-Nov-2018	/water//water complexes aq-bpinircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1158.1411077; Eh
	9-Nov-2018	/water//water complexes aq-bpintame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-470.6696384; Eh

Results 21941-21950 of 103542 (Search time: 0.013 seconds).