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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	TSoa_m06l_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06L	GENECP	-3751.1684099; 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-Cu4Cl8_20250715194030	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-10867.38948060982148; Eh
16-Jul-2025	of_1-Cu3Cl6-i_20250715193914	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-8305.92806791165640; Eh
20-May-2025	TStm_wb97xd_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-3736.9976059; Eh
20-May-2025	TStm_m06hf_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06HF	GENECP	-3736.6193451; Eh
20-May-2025	TStm_m062x_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	GENECP	-3736.5540026; 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	2_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-765.4384409; Eh
20-May-2025	TStm_m06_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	GENECP	-3736.5633598; Eh

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