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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/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/TS/TS_Guess3 TS_Guess3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-456.825006521; Eh
	1-Dec-2017	/Mechanisms/No_Al/Uncatalyzed/Carb_Ep Carb_Ep	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-725.229777726; 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/OH_Insertion/Monometallic/Scans/Scan_FC_isom Scan_FC_isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.40100058; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC3/TZ2P TZ2P	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3596.87987749; Eh
	1-Dec-2017	/Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_Water_CC3/Guess/TZDP TZDP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-801.623153046; Eh
	1-Dec-2017	/Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_Water_CC Scan_Water_CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-533.095421305; 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

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