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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom21_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-458.5880358; Eh
	30-Jun-2020	i342303	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-181.65991807; eV
	30-Jun-2020	i342301	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-182.25785269; eV
	17-Jul-2019	phosphine	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-461.103298962; Eh
	8-Oct-2019	/Racemization/Al_Cat/Ensemble Ensemble	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-783.847573025; Eh
	8-Jan-2020	/OER/2IN6-Fe mooh	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 12 2018 14:56:44) complex	Single point	DFT	-	-770.38231139; eV
	8-Jan-2020	/OER/2IN6-Ni moh	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-772.21136742; eV
	8-Jan-2020	/OER/3upfeside moh	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 12 2018 14:56:44) complex	Single point	DFT	-	-778.57085261; eV
	17-Jul-2019	TS2_adduct_mono	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LANL2DZ 6-311G* GEN*	-2017.78088217; Eh
	8-Oct-2019	/Racemization/Al_Cat/TS_Rac/Int_Rac Int_Rac	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D)	-456.274453586; Eh

Results 35161-35170 of 103542 (Search time: 0.021 seconds).