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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-CuCO-E-p03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-395.89736976; eV
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-CuCO-E-p02	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-395.74967925; eV
	26-Mar-2024	TSA6endo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1522.11573610; Eh
	26-Mar-2024	TSA5exo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1522.06996345; Eh
	1-Mar-2023	/TransitionState_Calculations/h3w4o14_ts2 h3w4o14_ts2	Petrus, Enric	ADF; 2019; 302	Transition state	PBE	TZP	-
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-Clean-E-p03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-338.37155463; eV
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-Clean-E-p02	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-338.18218063; eV
	26-Mar-2024	TSA5endo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1522.08750153; Eh
	1-Mar-2023	/Minima_Calculations/W03O10H1_intlineal W03O10H1_intlineal	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-4.31260512; Eh
	1-Mar-2023	/Minima_Calculations/W04O14H2_int2 W04O14H2_int2	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-6.14459585; Eh

Results 29441-29450 of 101953 (Search time: 0.032 seconds).