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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/group3N/ag/111 ag-37N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-186.46327852; eV
	1-Jun-2024	/Layer/CeO₂ CeO₂(111)-3l	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/AsMoW As01Mo08W01O31-1H-iso-46200	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-12.48774582; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_013 disp_013	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60074575; eV
	28-Aug-2024	SP_c60cn_kcn4_radcat_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM062X	6-311+G(D,P)	-5057.0970976; Eh
	28-Aug-2024	SP_tsc120cn_3c_dissoc_an	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311+G(D,P)	-
	11-Sep-2024	TS(IIIc-IVc)	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	SDD 6-31G(D,P) GENECP	-1175.61772256; Eh
	11-Sep-2024	TS(IIIc-Vc)	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	SDD 6-31G(D,P) GENECP	-1175.61762618; Eh
	11-Sep-2024	TS(IVc-VIc)	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	SDD 6-31G(D,P) GENECP	-1175.61850946; Eh
	11-Sep-2024	VIc	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	SDD 6-31G(D,P) GENECP	-1175.65992504; Eh

Results 77001-77010 of 104126 (Search time: 0.046 seconds).