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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/group3N/os/0001 os-37N4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-581.27050271; eV
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/3_1/CO atop	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-109.55497334; eV
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/2_6/slab 4_M	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-95.20266681; eV
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/2_6/H_ fcc	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-98.38843292; eV
	27-Aug-2025	/sp/SH2_novo sp_cys-sh2	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	DFT	6-311+g(d)	-3924.02866361; Eh
	19-Mar-2026	/AsMoW As01Mo08W04O40-2H-iso-10892312	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.28848544; Eh
	19-Mar-2026	/AsMoW As01Mo04W07O39-1H-iso-25647120	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.48300769; Eh
	19-Mar-2026	/AsMoW As01Mo04W05O34-2H-iso-23130	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-14.41613659; Eh
	19-Mar-2026	/AsMoW As01Mo11W01O40-1H-iso-43545600	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.17760209; Eh
	26-Nov-2024	/fe_n4c0_o2/fe_n4c0_ts2/fe_n4c0_ts2_N0/rel_331 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex	Geometry optimization	DFT	-	-660.12841147; eV

Results 84601-84610 of 104079 (Search time: 0.053 seconds).