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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/MD/K_72_H2O_CO2_SS_IP/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	-	-1374.99224801; eV
	19-Nov-2024	/Ag/MD/K_72_H2O_CO2_SS_IP/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	-	-1376.20896061; eV
	19-Nov-2024	/Ag/MD/Li_72_H2O_SS_IP/slow_growth/Li_move 0	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1378.32120991; eV
	19-Nov-2024	/Ag/MD/K_72_H2O_CO2_SS_IP run	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1375.92430704; eV
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/5_H2O 5_8600	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-72.84580645; eV
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/5_H2O 5_8500	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-72.97653922; eV
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/5_H2O 5_8400	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.12996809; eV
	10-Sep-2025	TMPH	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-409.199248635; Eh
	10-Sep-2025	Cl_sub	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-809.822888183; Eh
	6-Sep-2024	/BP86/PMo P00Mo03O11-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-

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