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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2025	spx_TS-2a-muNCR_new_20250715235111	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.68389772637693; Eh
	16-Jul-2025	spx_I-3a_irc-f_20250715235045	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.70050473378978; Eh
	16-Jul-2025	spx_TS-1a-re_20250715235105	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.66894454892827; Eh
	16-Jul-2025	spx_I-4a-i_20250715235100	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5745.62132111167739; Eh
	16-Jan-2026	/FG_dataset/group2b/ag/111 ag-4a12-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-205.47837533; eV
	16-Jan-2026	/FG_dataset/group2b/ag/111 ag-4a11-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-205.58846453; eV
	16-Jan-2026	/FG_dataset/group2b/au/111 au-3611-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-206.81366995; eV
	16-Jan-2026	/FG_dataset/group2b/cu/111 cu-4a12-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-251.61847207; eV
	20-May-2025	IAuPMe3	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-608.435193376; Eh
	20-May-2025	IAuPPh3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1468.3371936; Eh

Results 97561-97570 of 103542 (Search time: 0.059 seconds).