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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2024	AFtskcn4attack_scan1561_10	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2770.48107802; Eh
	28-Aug-2024	AFtskcn4attack_scan1561_5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2770.49438809; Eh
	6-Sep-2024	/M06L/W W07O24-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	11-Sep-2024	TS(VII-VIIIa)	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-1225.78548706; Eh
	11-Sep-2024	VIIIb´	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-1226.42597489; Eh
	11-Sep-2024	VIIIc´	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-1226.42072133; Eh
	11-Sep-2024	VIIIc	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-1225.79001078; Eh
	23-Jul-2025	/TiO2(110)/CxHyS/Methanethiol/top_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1109.44550571; eV
	19-Mar-2026	/AsMoW As01Mo08W01O31-0H-iso-46224	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-12.53179083; Eh
	18-Jun-2024	/Transition_states/Au/111 1301-1201	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 78761-78770 of 104126 (Search time: 0.046 seconds).