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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Sep-2023	oso32_H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-316.512778928; Eh
	13-Sep-2023	cro3-H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-313.827545598; Eh
	13-Sep-2023	auph3-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-479.956332586; Eh
	13-Sep-2023	tame4_H2eta1_vac	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-31+G SDD GENECP*	-217.537537623; Eh
	13-Sep-2023	pdhph32-H2eta1_vacuum1	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-815.794607449; Eh
	13-Sep-2023	pdhph32-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-815.8755359; Eh
	13-Sep-2023	oso3_H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-316.9515895; Eh
	13-Sep-2023	auph3-H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-31+G SDD GENECP*	-479.860654162; Eh
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/HCO HCO	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-530.96776748; eV
	13-Sep-2023	cunh33-H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	UB3LYP	6-31+G SDD GENECP*	-367.653479072; Eh

Results 11291-11300 of 12948 (Search time: 0.009 seconds).