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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	TSoa_m06hf_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06HF	GENECP	-3751.0972721; Eh
20-May-2025	TSoa_m062x_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	GENECP	-3750.8425683; Eh
20-May-2025	TSoa_m06l_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06L	GENECP	-3751.1684099; Eh
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_Cu3Cl6_new_20250715194541	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-7683.72900778234543; Eh
20-May-2025	3_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-565.7633673; Eh
20-May-2025	3_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-565.6028894; Eh
16-Jul-2025	spx_TS-1e-rev-NH_new2_20250715200045	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.67808955146938; Eh

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