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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-May-2018	Au_mobility_a3_ts	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	PBE	-	-2006.80078350; eV
	11-Feb-2016	Ru4c	García, Rodrigo	vasp; 5.2.12; 11Nov11 complex	Ab-Initio Molecular Dynamics	-	-	-2275.271562; eV
	19-May-2016	Ag2O-ac+H	García, Rodrigo	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-404.75680748; eV
	11-Feb-2016	Ru8c	García, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Ab-Initio Molecular Dynamics	-	-	-3341.83738820; eV
	19-Sep-2018	/1_electron/2_H+/Mo2O2S8H2 BA1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.05011754; Eh
	19-May-2016	Ag2O-ts2	García, Rodrigo	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-403.96231389; eV
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/Ensemble Ensemble	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.89352500; Eh
	4-Apr-2023	/CoFeIII IS_Co(III)-O	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.02683697; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Water_SN2/Alkoxide Alkoxide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1838.30245366; Eh
	8-Jun-2020	/PU1_formation MC2_ads	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1336.03584050; eV

Results 22641-22650 of 104508 (Search time: 0.014 seconds).