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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/AsMoW As01Mo08W01O34-2H-iso-45360	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-14.17097306; Eh
	25-Sep-2025	/HFIP_mechanism ts_I1a_protonation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	DEF2SVP	-1008.36221752; Eh
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/3_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	-	-117.34595645; eV
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/3_6/COOH atop	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-120.21145464; eV
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/3_1/slab 4_M	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-94.63434520; eV
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/3_6/CO atop	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-109.20947066; eV
	27-Aug-2025	/opt/cys const_cys	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	6-311+g(d)	-721.88036046; Eh
	19-Mar-2026	/AsMoW As01Mo05W06O39-1H-iso-2019378	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.41912541; Eh
	19-Mar-2026	/AsMoW As01Mo06W06O40-0H-iso-263453760	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.54543324; Eh
	19-Mar-2026	/AsMoW As01Mo01W08O34-3H-iso-600	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-14.63241966; Eh

Results 84581-84590 of 104079 (Search time: 0.057 seconds).