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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2024	ebe_1e-N-co2	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	CC-PVDZ GEN	-2486.40286355; Eh
	2-Aug-2024	ebe_1e	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	CC-PVDZ GEN	-2297.86511091; Eh
	12-Aug-2024	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CHOH opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-458.95375971; eV
	7-Nov-2024	/Reactivity octa75-2-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-564.49803343; eV
	7-Nov-2024	/Reactivity octa75-1-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-552.90196790; eV
	7-Nov-2024	/Reactivity octa75-3-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-586.53779062; eV
	8-Nov-2024	80-Rh2-Ac4-C-pCF3Ph-CO2CH2CF3-CH4_Oxy_Int-I	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) LANL2DZ GEN	-2346.00535394; Eh
	8-Nov-2024	02-TpBrCF3_2Ag-Int-I	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3393.93841007; Eh
	8-Nov-2024	03-TpBrCF3_2Ag-TS_I-II	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3393.89971039; Eh
	8-Nov-2024	00-TpBrCF3Ag-THF	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3140.64005270; Eh

Results 2461-2470 of 100175 (Search time: 0.005 seconds).