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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	of_PhCN_20250715230805	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-324.26045290321110; Eh
16-Jul-2025	irc_TS-1f_20250715230928	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5284.88971874358231; 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
20-May-2025	A2_Ph	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-1263.44141961; 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	A1_Ph	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-1212.11381497; Eh
20-May-2025	A2_Ph_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1548.1118781; Eh
20-May-2025	A1_Ph_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1212.3884265; Eh

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