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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/3d_4_5/new_fix_model/3Ov_bulk_only_2l/sampling/1ce3/sec/ce3_62/chgs/relax_cell relax_cell	Li, Lulu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Geometry optimization	DFT	-	-1541.08269076; eV
	2-Dec-2025	/In-models/Bulks-In-incorporation/HfO2 t-InHfOₓ	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-712.73965495; eV
	3-Jul-2025	TS(VI-S9)-NHC-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.61557263; Eh
	3-Jul-2025	S1-P-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.39348830; Eh
	3-Jul-2025	S4-P-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.37443737; Eh
	3-Jul-2025	S2-P-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.40143467; Eh
	3-Jul-2025	S3-P-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.38936676; Eh
	19-Mar-2026	/PMoW P01Mo02W04O22-1H-iso-13	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.22147226; Eh
	2-Dec-2025	/References Hf-bulk	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-19.85665714; eV
	2-Dec-2025	/In-models/Slabs-In-incorporation/Subsurface/ZrO2 In@m-ZrO₂-subsurf-s4	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-440.72922316; eV

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