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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	spx_TS-1d_new_20250715230827	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5284.62832449351299; Eh
16-Jul-2025	of_I-2f_new3_20250715230935	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization	DFT	-	-5284.95744965268113; Eh
16-Jul-2025	of_TS-1f_20250715230941	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5284.88969917135637; Eh
16-Jul-2025	irc_TS-1f_20250715230928	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5284.88971874358231; Eh
20-May-2025	Me3PAuBr_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-1013.9682636; Eh
20-May-2025	Me3PAuBr_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-1013.8460848; Eh
20-May-2025	Me3SnBr_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-751.1569695; Eh
20-May-2025	Me3PAuBr_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-1013.8584872; Eh
16-Jul-2025	of_I-3b_irc-f_new_20250715235429	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5284.99766885972622; Eh
16-Jul-2025	of_I-2b_irc-b_20250715235421	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5284.93967671525934; Eh

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