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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/ir/111 ir-49N7-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-486.65271708; eV
	30-Aug-2025	S5-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.62765069; Eh
	30-Aug-2025	S4-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.62487867; Eh
	20-Jun-2025	/Mn_proj/Surfaces/I3_100/v_Br v_Br	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1177.11762391; eV
	20-Jun-2025	/Mn_proj/Surfaces/I3_100 I3_100	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1168.59265379; eV
	20-Jun-2025	/Mn_proj/Surfaces/100/scan/vBr vBr	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-
	20-Jun-2025	/Mn_proj/Surfaces/I3_100/scan scan	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-
	20-Jun-2025	/Mn_proj/Surfaces/100/scan/vMn vMn	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-
	20-Jun-2025	/Mn_proj/Surfaces/100/scan scan	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-
	19-Mar-2026	/AsMoW As01Mo06W05O39-3H-iso-1453251	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.34794748; Eh

Results 84241-84250 of 104079 (Search time: 0.056 seconds).