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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom28_nox_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-629.2021965; Eh
	26-Aug-2024	geom169_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7846101; Eh
	26-Aug-2024	geom57_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-458.5828386; Eh
	6-Sep-2024	/PBE/V V06O19-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-8.26597188; Eh
	18-Jun-2024	/Transition_states/Pt/111 2324-1312+1011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Rh/111 2611-2501+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	1-May-2024	/Ag/111/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	-	-257.89910877; eV
	2-May-2024	Ir-D-triplet	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ GEN	-2136.70133945; Eh
	2-May-2024	Ir-D	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ GEN	-2136.80196629; Eh
	26-Aug-2024	geom28_nox2_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-952.6943126; Eh

Results 72001-72010 of 104408 (Search time: 0.042 seconds).