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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Sep-2019	screen_AuCl-epo	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2015.55951939; eV
	5-May-2020	XPS-4R-red-O-1s-415	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1943.98899643; eV
	5-May-2020	XPS-4R-red-O-1s-414	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1944.14672912; eV
	5-May-2020	XPS-4R-red-O-1s-413	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1944.38051999; eV
	12-Feb-2019	sa-CuIr-2512	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-219.67571362; eV
	12-Feb-2019	sa-CuNi-1101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-184.80800950; eV
	21-Jul-2020	TS2-SL1-S-uncat	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	DEF2SVP	-1056.61420819; Eh
	21-Jul-2020	I-R-ACN	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-10517.3180091; Eh
	5-May-2020	XPS-4T-red-O-1s-397	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1942.93093058; eV
	5-May-2020	XPS-4R-red-O-1s-416	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1944.26199570; eV

Results 20431-20440 of 103542 (Search time: 0.011 seconds).