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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Oct-2017	/N_hexane Phrad	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-231.634151943; Eh
	26-Oct-2017	/N_hexane Hexane	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-237.171989133; Eh
	13-Apr-2023	/hydride-formation Pd(111)-(3x3)-K-OH-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-304.58149966; eV
	26-Oct-2017	/Other_Phosphines TS-1-2-I-PPh3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-3522.17720020; Eh
	26-Oct-2017	/Other_Phosphines 6-I-PMePh2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2715.18416817; Eh
	26-Oct-2017	/Other_Phosphines NiPMe2Ph-4	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2781.32169362; Eh
	26-Oct-2017	/Other_Phosphines NiPPh3-3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-3279.08460787; Eh
	20-Feb-2018	TS-E	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Frequencies	-	-	-455.99792930; eV
	20-Feb-2018	E	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Frequencies	-	-	-457.08447820; eV
	20-Feb-2018	L1	Ortuño, Manuel	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-154.03181633; eV

Results 11271-11280 of 104592 (Search time: 0.009 seconds).