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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Jul-2024	/Single-Point_SI_Additional ¹TS_s14	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ DEF2TZVP GENECP	-4348.5219005; Eh
	25-Jun-2024	/Intermediates/Ir/100 C3H6O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-452.50149276; eV
	6-Sep-2024	/BP86/Mo Mo01O04-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	8-Aug-2023	/References CO	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-14.77589611; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_012/Fe_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	-	-
	25-Jun-2024	/Intermediates/Cu/100 C8H6O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-268.80755728; eV
	25-Jun-2024	/Intermediates/Cu/100 C8H6O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-268.96293176; eV
	25-Jun-2024	/Intermediates/Ir/100 C3H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-453.69956437; eV
	6-Sep-2024	/BP86/Mo Mo01O06-7H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/BP86/Mo Mo01O04-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-

Results 55331-55340 of 104126 (Search time: 0.037 seconds).