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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 As01Mo05W06O39-3H-iso-2016050	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.40885047; Eh
	19-Mar-2026	/AsMoW As01Mo08W04O40-0H-iso-174194168	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.42243511; Eh
	19-Mar-2026	/AsMoW As01Mo07W05O40-0H-iso-217912320	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.48462600; Eh
	19-Mar-2026	/AsMoW As01Mo10W01O39-3H-iso-4037880	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.10274689; Eh
	19-Mar-2026	/AsMoW As01Mo08W01O34-3H-iso-46233	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-14.19715714; Eh
	16-Jan-2026	/FG_dataset/group3N/pt/111 pt-25N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-328.30633616; eV
	16-Jan-2026	/FG_dataset/group3N/pt/111 pt-25N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-327.96236977; eV
	16-Jan-2026	/FG_dataset/aromatics/au/111 au-6601-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-227.30674793; eV
	10-Sep-2025	/System_B_without_the_silyl_group Bf	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1887.19187548; Eh
	10-Sep-2025	/System_B_without_the_silyl_group BTS3	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1887.16171837; Eh

Results 85101-85110 of 104079 (Search time: 0.053 seconds).