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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/Mechanisms/No_Al/Water_Catalyzed/Ensemble_Wat Ensemble_Wat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-533.354825708; Eh
	1-Dec-2017	/Mechanisms/No_Al/Uncatalyzed/TS/Scan3 Scan3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	-	-	-0.240490983932; Eh
	1-Dec-2017	/Mechanisms/No_Al/Uncatalyzed/TS/TS_Guess3 TS_Guess3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-456.825006521; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Insertion/Cont Cont	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3596.11255693; Eh
	1-Dec-2017	/Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_Water_CC2/Zoom Zoom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	-	-	-533.094207926; Eh
	1-Dec-2017	/Mechanisms/No_Al/Water_Catalyzed/Product_Water Product_Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-533.371432114; Eh
	1-Dec-2017	/Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2_5 Scan_2_5	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-456.832506666; Eh
	1-Dec-2017	/Mechanisms/No_Al/Water_Catalyzed/TS_Water/Before Before	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-533.354754572; Eh
	1-Dec-2017	/Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2_2 Scan_2_2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	-	-	-456.793279949; Eh
	8-May-2017	Cu-2501	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-162.51422972; eV

Results 22721-22730 of 104508 (Search time: 0.014 seconds).