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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	E2_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-1579.4470417; Eh
20-May-2025	E3_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-827.7253743; Eh
20-May-2025	E3_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-828.87176; Eh
20-May-2025	E3_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-828.3805831; Eh
16-Jul-2025	spx_I-2f_new3_20250715230947	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5284.66151801418528; Eh
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	spx_PhCN_20250715230822	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-324.72910143947945; 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

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