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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	irc_TS-2b_20250715235359	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5827.75061450499379; Eh
16-Jul-2025	irc_TS-1b_20250715235352	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5284.93095142011134; Eh
16-Jul-2025	of_1_20250715235404	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-621.73306995765620; Eh
16-Jul-2025	of_2_20250715235410	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-64.81479633285652; Eh
20-May-2025	A3_Me	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-688.232428870; Eh
20-May-2025	A3_Ph	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-1263.47216150; Eh
20-May-2025	A3_Ph_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1548.1470421; Eh
20-May-2025	A3_Me_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-972.7222587; Eh
20-May-2025	CH3CH3	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* GENECP*	-79.8390386227; Eh
20-May-2025	TSre_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-1593.8880616; Eh

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