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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-May-2024	Ir-E-triplet	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ GEN	-1669.37212465; Eh
	2-May-2024	Ru-triplet	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ GEN	-1808.86728397; Eh
	26-Aug-2024	geom104_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4057523; Eh
	26-Aug-2024	geom57_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8421569; Eh
	2-May-2024	Ru	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ GEN	-1808.95291526; Eh
	6-Sep-2024	/PBE/V V05O14-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-6.05184322; Eh
	6-Sep-2024	/PBE/V V05O15-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-6.64893755; Eh
	18-Jun-2024	/Transition_states/Pt/111 2511-1211+1301	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	1-May-2024	/Ag/100/K_3_H2O/NEB/COOH+H2O_e_CO neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.41647079; eV
	26-Aug-2024	geom104_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3363181; Eh

Results 74271-74280 of 104126 (Search time: 0.044 seconds).