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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	irc_TS-0_5_20250715230554	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5205.97339154884230; Eh
16-Jul-2025	irc_TS-0b_20250715230600	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5205.98619229194082; Eh
20-May-2025	Me3PAuBr_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1014.0210427; Eh
20-May-2025	E4_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-1593.9296958; Eh
20-May-2025	Me3PAuBr_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-1014.2298347; Eh
20-May-2025	Me3PAuBr_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-1011.7452387; 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	of_I-2a_irc-b_20250715234951	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5827.73005099492457; 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

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