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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Aug-2020	/freq/gasses HCl	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-6.09696295; eV
	8-Nov-2018	/water/complexes aq-nhcircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1130.2322245; Eh
	6-Mar-2018	AuCl_epo2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-2019.90289097; eV
	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	AuCl_gra	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-2008.81196276; 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

Results 13591-13600 of 103542 (Search time: 0.01 seconds).