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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2025	of_TS-1d_new_20250715230811	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5284.93476306651610; Eh
	16-Jul-2025	of_PhCN_20250715230805	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-324.26045290321110; Eh
	20-May-2025	Me3PAuBr_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1014.0210427; Eh
	20-May-2025	E4_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-1593.9296958; Eh
	20-May-2025	Me3PAuBr_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-1014.2298347; Eh
	20-May-2025	Me3PAuBr_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-1011.7452387; Eh
	20-May-2025	E4_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-1593.5508878; Eh
	16-Jul-2025	spx_I-3a-muNCR-anti_20250715235050	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.73396633468474; Eh
	16-Jul-2025	spx_I-3a-muNCR-syn_20250715235055	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.73663937911533; Eh
	16-Jul-2025	spx_TS-2a-muNCR_new_20250715235111	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.68389772637693; Eh

Results 421-430 of 12354 (Search time: 0.004 seconds).