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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Nov-2017	ol-ZnRu-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-147.03312890; eV
	12-Feb-2019	sa-CdNi-2215	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-70.85120222; eV
	12-Feb-2019	sa-PdAg-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-249.51066193; eV
	18-Sep-2019	/F2F_20th-September-2019_ETH/Ag_CeO2 DMC_ads_Ag100CeO2	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1492.03236134; eV
	29-Sep-2025	/Single-points/HSE-13-111kp/Pristine slab-sno2	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-827.44778663; eV
	1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/FC FC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.91683779; Eh
	12-Feb-2019	sa-NiCd-2215	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-279.14114108; eV
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/vacuum Benzaldehyde	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ	-345.7069744; Eh
	24-Feb-2020	/PaperStructures/TS TS2NW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-849.998025454; Eh
	28-Nov-2017	ol-ZnPd-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-135.78825340; eV

Results 20931-20940 of 104510 (Search time: 0.013 seconds).