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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/110/K_3_H2O/CO sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-245.80868566; eV
	25-Apr-2024	/Ag/110/K_3_H2O/CO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-245.78342438; eV
	25-Apr-2024	/Ag/110/no_cation/H_ sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-187.11422905; eV
	23-Oct-2025	re-bpy-3co-COO-2e_M1-OSS	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-1103.47532975; Eh
	23-Oct-2025	re-bpy-3co-Cl-2e_M1	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ CC-PVDZ GEN	-1375.24850940; Eh
	23-Oct-2025	re-bpy-3co-1vac-2e_M9	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-914.505924734; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_040 disp_040	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60380033; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_116 disp_116	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60487565; eV
	6-Sep-2024	/PBE/Nb Nb08O25-4H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-11.82548484; Eh
	25-Apr-2024	/Ag/110/no_cation/COOH sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-209.94226610; eV

Results 71921-71930 of 104445 (Search time: 0.046 seconds).