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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	TSoa_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-1593.7045376; 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	TSoa_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-1593.5057187; Eh
20-May-2025	A1_Me	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-636.871576330; Eh
20-May-2025	A1_Me_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-636.9600651; Eh
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
20-May-2025	CH3CH3	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* GENECP*	-79.8390386227; Eh

Results 12211-12220 of 12842 (Search time: 0.009 seconds).