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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din6_s_c3_012/Ir_Fe_N_din6_s_c3_012 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-
	4-Jul-2024	A1bT-freq	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; UFF	DUMMY MIXED	-5632.82597494; Eh
	4-Jul-2024	A1bT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; B3LYP; UFF	DUMMY MIXED	-5632.82597482; Eh
	25-Jun-2024	/Intermediates/Ir/100 C4H6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-456.22240090; eV
	6-Sep-2024	/BP86/Mo Mo02O07-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	5-Sep-2023	/Adsorptions/ZnZrOx H₂-ZnZrOx	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-440.70851166; eV
	5-Sep-2023	/Adsorptions/ZnZrOx CO-ZnZrOx	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-449.09596906; eV
	5-Sep-2023	/Adsorptions/Cu(111) CO-Cu	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-239.52121337; eV
	15-Jul-2024	/Single-Point_SI_Additional ¹TS_s15_c2	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ DEF2TZVP GENECP	-4348.493162; Eh
	15-Jul-2024	/Single-Point_SI_Additional ²I_s4	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ DEF2TZVP GENECP	-4348.4258912; Eh

Results 55991-56000 of 104126 (Search time: 0.033 seconds).