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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/ligands brb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	sdd	-13.4719946959; Eh
	16-Jul-2018	Edge_N6@CN_AuCl	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2915.87423880; eV
	16-Jul-2018	Edge_N6@2N_Au	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2912.67015651; eV
	16-Jul-2018	Edge_NH6@NH_Au	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2309.95598687; eV
	21-Jun-2019	/wB97X-D TS3CsB-C	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LanL2DZ; 6-311G**	-1446.29430801; Eh
	21-Jun-2019	/wB97X-D TS1_benzofuran2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LanL2DZ; 6-311G**	-1712.90717511; Eh
	21-Jun-2019	/wB97X-D TS1-pirrol	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LanL2DZ; 6-311G**	-1693.07987212; Eh
	6-Mar-2018	Au_o-din4	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-1986.92007108; eV
	6-Mar-2018	Au_oh2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-2024.12144948; eV
	6-Mar-2018	Au_oh	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-2017.11276690; eV

Results 24291-24300 of 104471 (Search time: 0.016 seconds).