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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/aromatics/ru/0001 ru-8a01-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-534.71689077; eV
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-7801-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-518.08251058; eV
	27-Aug-2025	/opt/ion_cys const_ion_cys	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	6-311+g(d)	-721.37170411; Eh
	25-Sep-2025	/side_reactions sp_ts_methanol_protonation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-672.2649284; Eh
	27-Aug-2025	/opt/ion_cys sp_ion_cys	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	DFT	6-311+g(d)	-721.62262976; Eh
	14-Nov-2025	Crystal_Cs_Tc(III)_Tc(IV)_SP12	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-921.682387; eV
	16-Jan-2026	/FG_dataset/group3N/os/0001 os-37N5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-581.33337607; eV
	16-Jan-2026	/FG_dataset/aromatics/ag/111 ag-4411-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-182.22058820; eV
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/2_6/CO2 atop_K	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-118.02050760; eV
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/2_6/COOH atop	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-121.33773964; eV

Results 83361-83370 of 104124 (Search time: 0.056 seconds).