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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	TSoa_bp86_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	GENECP	-3751.7833792; Eh
20-May-2025	TSoa_bmk_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	GENECP	-3748.7910831; Eh
20-May-2025	TSoa_m06_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	GENECP	-3750.6219097; Eh
16-Jul-2025	spx_1-Cu3Cl6-i_20250715194255	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-8305.66349911070029; Eh
16-Jul-2025	spx_1-Cu2Cl4-i_20250715194243	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5744.41024533478685; 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	of_Cu3Cl6_20250715194106	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-7684.22415366596306; Eh
16-Jul-2025	of_Cu4Cl8_20250715194117	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-10245.63056865344515; Eh
16-Jul-2025	of_Cu2Cl4_20250715194054	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5122.81471880930712; Eh
16-Jul-2025	of_CuCl2_20250715194232	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-2561.38892340249822; Eh

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