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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Sep-2024	IIa	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD 6-31G(D,P) GENECP	-4899.43516621; Eh
	6-Sep-2024	/M06L/W W07O24-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	29-Jul-2024	TSA3aiso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) SDD GENECP	-1321.11567863; Eh
	29-Jul-2024	TSA3biso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) SDD GENECP	-1321.11528899; Eh
	29-Jul-2024	TSA3b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) SDD GENECP	-1321.10351425; Eh
	13-Sep-2024	/Ni_111_C Ni-OH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-270.96324164; eV
	13-Sep-2024	/Ni_111_C Ni-ref	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-259.84479848; eV
	28-Aug-2024	AFtsc120cn_2c_dissockcn4_scan6190_21	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.75659768; Eh
	28-Aug-2024	AFtsc120cn_2c_dissockcn4_scan6190_20	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.75802139; Eh
	28-Aug-2024	AFtsc120cn_2c_dissockcn4_scan6190_1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.77025921; Eh

Results 1551-1560 of 100136 (Search time: 0.005 seconds).