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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Dec-2025	/Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-r07b08	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-463.37842789; eV
	2-Dec-2025	/Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-r0203	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-489.28539613; eV
	2-Dec-2025	/Oxygen-vacancies/MO2-slabs/ZrO2/Surface m-ZrOₓ-vac-s6	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-443.44793455; eV
	2-Dec-2025	/Band-gap-characterization/r2SCAN t-ZrO₂-slab	Ritopecki, Milica	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-727.03643582; eV
	2-Dec-2025	/Slabs m-HfO₂(-111)	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-481.39431838; eV
	5-Nov-2025	TS2-1a-MeOAc	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	DEF2TZVP	-911.0705799; Eh
	5-Nov-2025	TS1-1a-MeOAc	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM062X	DEF2TZVP	-910.9839992; Eh
	5-Nov-2025	T2-1a-DM	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	DEF2TZVP	-761.7774761; Eh
	5-Nov-2025	substrate-1a-DM	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	DEF2TZVP	-561.7856464; Eh
	5-Nov-2025	III-1a-DM	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	DEF2TZVP	-761.8445318; Eh

Results 100301-100310 of 101953 (Search time: 0.059 seconds).