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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2024	ebe_1e_exc	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD; TD-FC	CC-PVDZ GEN	-2297.85625140; Eh
	2-Aug-2024	ebe_2e_Ncoo_Ncoo	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CC-PVDZ GEN	-2675.07409824; Eh
	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 cube50-1-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	7-Nov-2024	/Reactivity cube50-1-OCHCH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	26-Aug-2024	geom93_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3339612; Eh
	26-Aug-2024	geom93_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4133996; Eh
	8-Nov-2024	CH3CH2CF3	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-416.881477288; Eh

Results 78371-78380 of 104126 (Search time: 0.048 seconds).