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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	2_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-765.4384409; Eh
20-May-2025	E2	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-965.200229591; Eh
20-May-2025	E3	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-828.618887273; Eh
20-May-2025	E2_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1579.9164962; Eh
20-May-2025	E3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-828.7708023; Eh
20-May-2025	4	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* GENECP*	-580.064656216; Eh
20-May-2025	3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-565.9114694; Eh
20-May-2025	4_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-580.257552; Eh
11-Apr-2025	TS1R	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVDZ LANL2DZ GEN	-19693.9033975; Eh
11-Apr-2025	TS1S	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVDZ LANL2DZ GEN	-19693.9071697; Eh

Results 11861-11870 of 12842 (Search time: 0.009 seconds).