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
23-Jul-2026	08-c8a	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	AsymmetricIEFPCM	6-31G GENECP*	-1668.76741502; Eh
23-Jul-2026	05-TS_LS	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	-	6-31G GENECP*	-1700.04853993; Eh
23-Jul-2026	36-c2N	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	AsymmetricI	6-31G GENECP*	-1649.43016446; Eh
23-Jul-2026	36-TS_c9N-c7N	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	-	6-31G GENECP*	-1649.38706561; Eh
5-Nov-2025	III-1f	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	DEF2TZVP	-914.2763047; Eh
5-Nov-2025	IV-1f	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	DEF2TZVP	-914.3259389; Eh
2-May-2024	subs1-triplet	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	GEN	-795.819291554; Eh
2-May-2024	subs2-E	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GEN	-616.251467784; Eh
23-Apr-2026	50-TpMsCu-NCMe	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	B3LYP	SDD 6-31G(D,P) GEN	-2079.79209932; Eh
23-Apr-2026	51-TpMsCu-MAC	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	B3LYP	SDD 6-31G(D,P) GEN	-2198.93422764; Eh

Results 11411-11420 of 12948 (Search time: 0.009 seconds).