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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/M06L/Mo Mo09O37-14H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/Mo Mo08O35-15H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/4_1/CO atop	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-109.06944026; eV
	21-Feb-2024	Au100-CO3rad	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-248.43572729; eV
	30-May-2024	/CO3_radical Au111-CO3rad_rel	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-599.54468321; eV
	30-Aug-2025	III-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.65218316; Eh
	30-Aug-2025	II-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.64560648; Eh
	30-Aug-2025	I-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.64006364; Eh
	26-Feb-2025	/single_point_recalculations_Eel/T125 Mo09O38-15H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T125 Mo09O37-18H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-

Results 3601-3610 of 101944 (Search time: 0.005 seconds).