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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/ni/111 ni-4bN4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-337.89268568; eV
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/3_1/CO2 atop_K	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-117.68794814; eV
	27-Aug-2025	/opt/Se_Cl_cys sp_Se_Cl_cys	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	DFT	6-311+g(d)	-3662.82713636; Eh
	14-Nov-2025	Crystal_Cs_Tc(III)_Tc(IV)_SP10	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-921.325658; eV
	14-Nov-2025	Crystal_Cs_Tc(III)_Tc(IV)_SP6	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-921.696537; eV
	16-Jan-2026	/FG_dataset/group3N/os/0001 os-37N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-581.08640778; eV
	16-Jan-2026	/FG_dataset/group3N/os/0001 os-37N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-580.61025816; eV
	16-Jan-2026	/FG_dataset/group3N/os/0001 os-37N3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-580.68870919; eV
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-8a03-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-534.69672298; eV
	27-Aug-2025	/opt/cys_sh_oh cys-sh-oh	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	6-311+g(d)	-3278.11008733; Eh

Results 85211-85220 of 104079 (Search time: 0.05 seconds).