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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-nhck	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-254.4787265; Eh
	6-Mar-2018	AuCl_din3	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-1996.44425136; eV
	6-Mar-2018	Au_rol1_din2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-1989.99244338; eV
	6-Mar-2018	AuCl_din4	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-1986.21285521; eV
	6-Mar-2018	AuCl_epo	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-2015.56841988; eV
	6-Mar-2018	Au_rol3	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-1969.07095282; eV
	6-Mar-2018	Au_pristine	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-2006.74061097; eV
	12-Feb-2019	sa-RhAg-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-335.68445809; eV
	12-Feb-2019	sa-PtZn-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-285.33350709; eV
	8-Nov-2018	/water/complexes aq-nhcpdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1040.9684231; Eh

Results 11671-11680 of 104589 (Search time: 0.009 seconds).