ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	spx_PhCN_20250715230822	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-324.72910143947945; Eh
16-Jul-2025	of_I-2f_new3_20250715230935	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization	DFT	-	-5284.95744965268113; Eh
16-Jul-2025	of_TS-1f_20250715230941	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5284.88969917135637; Eh
16-Jul-2025	irc_TS-1f_20250715230928	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5284.88971874358231; Eh
20-May-2025	Me3PAuBr_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-1013.8460848; Eh
20-May-2025	Me3PAuBr_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-1013.8584872; Eh
16-Jul-2025	of_I-3a-muNCR-anti_20250715235004	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5827.78190618917870; Eh
16-Jul-2025	of_I-3a-muNCR-syn_20250715235009	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5827.78321854185469; Eh
16-Jul-2025	of_I-3a_irc-f_20250715234957	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5827.74717811459686; Eh
16-Jul-2025	of_I-2a_irc-b_20250715234951	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5827.73005099492457; Eh

Results 12281-12290 of 12842 (Search time: 0.009 seconds).