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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/B3LYP/PMo P01Mo12O40-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	2-Aug-2024	eqe_exc	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD; TD-FC	CC-PVDZ GEN	-1976.96805343; Eh
	2-Aug-2024	eqe_2e	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	CC-PVDZ GEN	-1977.14114908; Eh
	2-Aug-2024	eqe	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CC-PVDZ GEN	-1976.98094913; Eh
	12-Aug-2024	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CHOH run	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-458.80602155; eV
	7-Nov-2024	/Reactivity octa75-0-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-547.41068771; eV
	7-Nov-2024	/Reactivity octa50-5-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-557.71562075; eV
	7-Nov-2024	/Reactivity octa50-4-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-561.81433258; eV
	7-Nov-2024	/Reactivity octa50-3-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-578.42033557; eV
	6-Sep-2024	/M06L/W W05O17-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 1001-1010 of 100136 (Search time: 0.004 seconds).