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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Jul-2025	/Bulk_structure/CuOH_2__1/phonopy/disp_028 disp_028	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-37.41749065; eV
	2-Jul-2025	/Bulk_structure/CuOH_2__1/phonopy/disp_006 disp_006	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-37.41654406; eV
	2-Jul-2025	/Bulk_structure/CuOH_2__1/phonopy/disp_005 disp_005	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-37.41394886; eV
	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/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
	10-Sep-2025	/System_S_with_the_silyl_group_ Sd	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1575.17849137; Eh
	10-Sep-2025	/System_S_with_the_silyl_group_ Sa	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-870.729858260; Eh

Results 83841-83850 of 104124 (Search time: 0.051 seconds).