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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Apr-2024	/Ag/111/Li_3_H2O/NEB/COOH+H2O_e_CO sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-262.12375727; eV
	25-Apr-2024	/Ag/111/K_3_H2O/NEB/CO2+H2O_e_COOH sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-257.75675609; eV
	25-Apr-2024	/Ag/111/K_3_H2O/NEB/COOH+H2O_e_CO sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-260.64108596; eV
	25-Apr-2024	/Ag/111/K_3_H2O/NEB/CO2+H2O_e_COOH freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-257.05609485; eV
	25-Apr-2024	/Ag/111/Li_3_H2O/NEB/H2O_e_H TS	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-234.71174345; eV
	25-Apr-2024	/Ag/111/Li_3_H2O/NEB/H2O_e_H freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-234.71184545; eV
	25-Apr-2024	/Ag/111/K_3_H2O/NEB/H2O_e_H freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-233.49633926; eV
	25-Apr-2024	/Ag/111/K_3_H2O/slab wf	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-235.02263804; eV
	6-Sep-2024	/PBE/PMo P01Mo03O13-3H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.29839921; Eh
	6-Sep-2024	/PBE/PMo P01Mo05O19-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.82085395; Eh

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