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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/cluster_calcs/K_1/5_H2O 5_4200	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.09043938; eV
	19-Nov-2024	/Ag/cluster_calcs/K_1/5_H2O 5_4900	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.15872155; eV
	25-Apr-2024	/Ag/100/K_3_H2O/slab sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-231.78695639; eV
	25-Apr-2024	/Ag/100/no_cation/COOH sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-210.30699755; eV
	25-Apr-2024	/Ag/111/K_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	-	-261.23061968; eV
	25-Apr-2024	/Ag/100/no_cation/CO sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-199.36913984; eV
	25-Apr-2024	/Ag/110/no_cation/CO2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-206.16213075; eV
	19-Nov-2024	/Ag/MD/Cs_72_H2O_CO2/slow_growth/Cs_move 2_5	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1345.30984441; eV
	19-Nov-2024	/Ag/MD/Li_72_H2O_CO2/sg/CO2_COOH 5	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1377.80650086; eV
	19-Nov-2024	/Ag/MD/Li_72_H2O_CO2 run	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1378.52438489; eV

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