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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Oct-2025	/Co/100/adsorption/OH opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-491.65953055; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-CuCO-E-p03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-571.91843546; eV
	26-Dec-2022	/mechanism_and_profile/TS4 TS4r-1-lowest_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2883.4989871; Eh
	26-Dec-2022	/mechanism_and_profile/TS4 TS4r-1-lowest	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2882.57192247; Eh
	26-Dec-2022	/mechanism_and_profile/TS4 TS4r-2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2882.56996084; Eh
	26-Mar-2024	TSA4iso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1522.05646539; Eh
	1-Mar-2023	/Minima_Calculations/W05O17H2_intlindqvist W05O17H2_intlindqvist	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.40087912; Eh
	1-Mar-2023	/Minima_Calculations/W05O17H0_intlindqvist W05O17H0_intlindqvist	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.44997943; Eh
	1-Mar-2023	/Minima_Calculations/W12O42H3_intpara2 W12O42H3_intpara2	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-18.51165709; Eh
	1-Mar-2023	/Minima_Calculations/W12O40H2_intkeg W12O40H2_intkeg	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-17.49247959; Eh

Results 28591-28600 of 101953 (Search time: 0.018 seconds).