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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	irc_TS-1d_20250715230751	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5284.93360636377383; Eh
20-May-2025	E4_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1594.2274785; Eh
20-May-2025	E4_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-1593.7569931; Eh
20-May-2025	E4_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-1594.4279621; Eh
20-May-2025	E4_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-1591.5225547; Eh
16-Jul-2025	spx_I-3a_irc-f_20250715235045	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.70050473378978; Eh
16-Jul-2025	spx_I-2a_irc-b_20250715235040	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.69532478909423; Eh
16-Jul-2025	spx_I-1a_20250715235034	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5205.77856577499915; Eh
16-Jul-2025	of_TS-2a-muNCR_new_20250715235028	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5827.73709896970377; Eh
20-May-2025	TSoa_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-1593.7045376; Eh

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