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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/intermediates/Ir/CHCl fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-298.10731368; eV
	6-Aug-2020	/freq/intermediates/Ir/CHF fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-299.71185064; eV
	17-Jul-2019	Int2_1mono	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-311G* GEN*	-1155.31795408; Eh
	17-Jul-2019	TS3_mono	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LANL2DZ 6-311G* GEN*	-1155.32223413; Eh
	17-Jul-2019	TS1_bis	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LANL2DZ 6-311G* GEN*	-1422.98739769; Eh
	8-Jan-2020	/OER/2IN6-Ni m	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-761.73890331; eV
	8-Jan-2020	/OER/2upfeside mo	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-778.73825871; eV
	14-Oct-2019	/Anatase_reaction_path TiO2Brb-a(101)	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1165.25255925; eV
	17-Apr-2019	/DMC_selective_dissociation Adsorbed_DMC_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1245.06489668; eV
	6-Aug-2020	/freq/intermediates/Ir/CI fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-294.26930529; eV

Results 35131-35140 of 103542 (Search time: 0.022 seconds).