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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/TS_Guess TS_Guess	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-533.297984099; Eh
	8-May-2017	Pt-1011	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex	Geometry optimization	-	-	-299.55949751; eV
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC Scan_FC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.44507345; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Insertion/Freq Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-3596.10991627; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC3/Freq Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-3596.10604474; Eh
	1-Dec-2017	/Mechanisms/No_Al/Uncatalyzed/Ep_Ep Ep_Ep	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-536.644136619; Eh
	1-Dec-2017	/Mechanisms/No_Al/Uncatalyzed/Ensemble Ensemble	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-456.904459237; Eh
	1-Dec-2017	/Mechanisms/No_Al/Uncatalyzed/TS/Scan Scan	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	-	-	-0.235862618845; Eh
	8-May-2017	Ru-8-01	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Improved Dimer Method	-	-	-339.17374231; eV
	26-Aug-2024	geom138_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9645697; Eh

Results 10351-10360 of 104079 (Search time: 0.008 seconds).