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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2024	tsc60cn_kcn4_attack2_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-7343.92335327; Eh
	28-Aug-2024	tsc60cn_kcn2_attack2_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-5958.22984946; Eh
	28-Aug-2024	tsc60cn_ksalt_attack2_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-5265.39704145; Eh
	28-Aug-2024	tsc60cnrad_attack2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D)	-4665.39072011; Eh
	28-Aug-2024	tsc60cn_attack6	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-4665.50628527; Eh
	1-Jun-2024	/Interfaces/In₂O₃-M/In₂O₃-Ni In₂O₃-Ni-8vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-905.63524076; eV
	1-Jun-2024	/Interfaces/In₂O₃-M/In₂O₃-Ni In₂O₃-Ni-23vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	27-Sep-2024	/CO-coverage 8-CO_B	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	27-Sep-2024	/CO-coverage 7-CO_L	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	1-Jun-2024	/Interfaces/In₂O₃-M/In₂O₃-Pt In₂O₃-Pt-16vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 78261-78270 of 104126 (Search time: 0.045 seconds).