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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Nov-2024	/Ag/211/K_3_H2O/slab 3	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-200.04308145; eV
	6-Sep-2024	/B3LYP/PMo P01Mo05O19-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/PMo P01Mo05O19-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	29-Aug-2024	/NF-SOL NF-SOL-TS2	Tolbatov, Iogann	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-1209.51169835; Eh
	10-Jul-2022	/frequencies frq-OD-Cu-263-HCO3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1908.61245886; eV
	19-Nov-2024	/Ag/MD/K_72_H2O_CO2_1/slow_growth/K_move 3	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1373.75850691; eV
	19-Nov-2024	/Ag/MD/Ba_72_H2O_CO2/slow_growth/Ba_move 3	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1380.31508212; eV
	19-Nov-2024	/Ag/MD/K_72_H2O_CO2_1/slow_growth/K_move 1	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1373.48904324; eV
	19-Nov-2024	/Ag/MD/K_72_H2O_CO2_1/slow_growth/K_move 2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1373.68784776; eV
	19-Nov-2024	/Ag/MD/K_72_H2O_CO2_1/slow_growth/K_move 0	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1373.81868980; eV

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