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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	Me3SnBr_b3lyp_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-2908.41361698; Eh
20-May-2025	TSre_bmk_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	GENECP	-3748.803517; Eh
16-Jul-2025	of_1-CuCl3_20250713153035	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-3643.48910567328267; Eh
16-Jul-2025	of_1-CuCl2_20250713153028	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-3183.11682727815150; Eh
16-Jul-2025	of_1-CuCl_20250713153023	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-2722.76342314165322; Eh
16-Jul-2025	of_1-Cu_20250713153015	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-2262.38997756913204; Eh
16-Jul-2025	of_1-CuCl2_20250715194042	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-3183.15009148029912; Eh
16-Jul-2025	spx_Cu4Cl8_20250715194552	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-10244.96174748399790; Eh
16-Jul-2025	spx_TS-1-noCu_20250715195019	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-705.14379265011428; Eh
16-Jul-2025	spx_CuCl2_20250715194604	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-2561.21728103102259; Eh

Results 12031-12040 of 12842 (Search time: 0.008 seconds).