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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	2_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-765.3717656; Eh
20-May-2025	2_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-765.4384409; Eh
20-May-2025	TStm_m06l_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06L	GENECP	-3737.0338255; Eh
20-May-2025	TStm_m06_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	GENECP	-3736.5633598; Eh
20-May-2025	2_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-763.7669221; Eh
20-May-2025	2_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-765.5276609; 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_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-565.5859105; Eh
20-May-2025	3_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-565.6028894; Eh

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