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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/B3LYP/Mo Mo02O07-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/Mo Mo02O07-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	2-Jul-2025	/Bulk_structure/CuOH_2__1/phonopy/disp_004 disp_004	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-37.41634215; eV
	2-Jul-2025	/Bulk_structure/CuOH_2__1/phonopy/disp_003 disp_003	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-37.41759667; eV
	19-Nov-2024	/Ag/111/K_3_H2O/GC_DFT/3_6/i102101b IS_2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-259.00583689; eV
	19-Nov-2024	/Ag/111/Ba_3_H2O/NEB/CO2+H2O_e_COOH neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-259.95151693; eV
	19-Nov-2024	/Ag/111/K_3_H2O/GC_DFT/3_1/H_ opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-239.78572936; eV
	19-Nov-2024	/Ag/111/K_3_H2O/GC_DFT/3_1/slab lvhar	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Single point	DFT	-	-235.60946089; eV
	19-Nov-2024	/Ag/111/Ba_3_H2O/COOH sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-263.49149617; eV
	19-Nov-2024	/Ag/111/Ba_3_H2O/slab opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-236.71478888; eV

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