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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Jun-2025	/Mn_proj/Molecules/Mn_H2O/phonopy/disp_073 disp_073	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-91.60749514; eV
	2-Dec-2025	/Vacancies-characterization/EPR-structures m-ZrO₂-vac-EPR-active-PBE	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-443.18064451; eV
	2-Dec-2025	/In-models/Slabs-In(OH)3-adsorption/Dimers 2In(OH)₃-m-HfO₂	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1996.76989545; eV
	2-Dec-2025	/In-models/Slabs-In(OH)3-adsorption/Dimers 2In(OH)₃-m-ZrO₂	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1887.65885247; eV
	2-Dec-2025	/Vacancies-characterization/DOS m-ZrO₂-vac-DOS	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-443.19866458; eV
	2-Dec-2025	/Vacancies-characterization/DOS m-HfO₂-DOS	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-481.42714346; eV
	3-Jul-2025	TS(I-S1)-P-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.36670485; Eh
	3-Jul-2025	TS(II-III)-P-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.39150918; Eh
	2-Dec-2025	/Vacancies-characterization/DOS m-ZrO₂-DOS	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-454.18520575; eV
	3-Jul-2025	TS(I-V)-P-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.38802960; Eh

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