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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	of_I-4a-i_20250715235015	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5745.77676349337526; Eh
16-Jul-2025	of_TS-1a-re_20250715235021	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5827.71914674015079; Eh
20-May-2025	TSoa_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1594.1868312; Eh
20-May-2025	TSoa_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-1594.3849652; Eh
20-May-2025	TSoa_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-1591.4630693; Eh
16-Jul-2025	of_NH3BH2Cl_20250715235448	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-542.26077348376259; Eh
16-Jul-2025	of_TS-2b_20250715235505	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5827.74942529427426; Eh
16-Jul-2025	of_NH3BH3_20250715235454	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-83.17333067353782; Eh
16-Jul-2025	of_TS-1b_20250715235459	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5284.92540495926914; Eh
20-May-2025	IAuPMe3	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-608.435193376; Eh

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