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Browsing by Author Cataffo, Andrea

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Showing results 1 to 12 of 12

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jun-2023	Int1a	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2351.01259637; Eh
	21-Jun-2023	Int1a_	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1692.31039760; Eh
	21-Jun-2023	Int1b	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2351.01031849; Eh
	21-Jun-2023	Int1b_	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1692.30508810; Eh
	21-Jun-2023	Int2a	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2351.03916199; Eh
	21-Jun-2023	Int2a_	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1692.33940016; Eh
	21-Jun-2023	Int2b	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2351.03352472; Eh
	21-Jun-2023	Int2b_	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1692.32883593; Eh
	21-Jun-2023	TS1a-2a	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-2351.00945822; Eh
	21-Jun-2023	TS1a_-2a_	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1692.30834917; Eh
	21-Jun-2023	TS1b-2b	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2351.00465650; Eh
	21-Jun-2023	TS1b_-2b_	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1692.30173287; Eh

Showing results 1 to 12 of 12