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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	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ GEN	-1669.47528135; Eh
	26-Aug-2024	geom168_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6411822; Eh
	6-Sep-2024	/PBE/V V05O14-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-6.08379691; Eh
	18-Jun-2024	/Transition_states/Pt/111 2501-1301+1201	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-318.25252447; eV
	18-Jun-2024	/Transition_states/Pt/111 2316-1312+1001	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/CO2+H2O_e_COOH neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-253.93665435; eV
	2-May-2024	Ir-C-triplet	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ GEN	-1838.97193105; Eh
	26-Aug-2024	geom57_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1332922; Eh
	26-Aug-2024	geom104_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0185297; Eh
	26-Aug-2024	geom167_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.023828; Eh

Results 72011-72020 of 104408 (Search time: 0.044 seconds).