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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	E3_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-827.7253743; Eh
16-Jul-2025	spx_TS-1f_20250715230953	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5284.59333823817997; Eh
16-Jul-2025	irc_TS-2a-muNCR_20250715234938	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5827.73418700763341; Eh
16-Jul-2025	of_I-1a_20250715234943	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5205.99273723869919; Eh
16-Jul-2025	irc_TS-1a_20250715234931	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5827.72008984265176; Eh
20-May-2025	Me3SnBr_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-751.1030814; Eh
20-May-2025	Me3SnBr_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-751.0507702; Eh
20-May-2025	Me3SnBr_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-751.2945883; Eh
20-May-2025	Me3SnBr_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-751.0722825; Eh
20-May-2025	Me3SnBr_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-748.7554819; Eh

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