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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2025	/Single-points/HSE-13-111kp/Ovac_subsurface cl-m-sio2	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-1003.44806411; eV
	20-Jun-2025	/Mn_proj/Molecules/Mn_H2O/phonopy/disp_042 disp_042	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-91.60810361; eV
	20-Jun-2025	/Mn_proj/Molecules/Mn_H2O/phonopy/disp_041 disp_041	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-91.60761570; eV
	20-Jun-2025	/Mn_proj/Molecules/Mn_H2O/phonopy/disp_029 disp_029	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-91.60673511; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-HfO2 In(OH)₃-m-HfO₂-r0203	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1985.45870363; eV
	2-Dec-2025	/Vacancies-characterization/EPR-structures m-ZrO₂-vac-EPR-silent-HSE03	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-483.75495813; eV
	2-Dec-2025	/Vacancies-characterization/EPR-structures m-ZrO₂-vac-EPR-active-HSE03	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-483.82093892; eV
	2-Dec-2025	/Vacancies-characterization/EPR-structures m-ZrO₂-vac-EPR-silent-PBE	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-443.14287672; eV
	3-Jul-2025	TS(III-S10_)-P-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.39541354; Eh
	3-Jul-2025	TS(II-S5)-P-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.37951349; Eh

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