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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2024	B3a_alt	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1305.17832467; Eh
	29-Jul-2024	B2b_rs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1305.18246996; Eh
	29-Jul-2024	B2biso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1305.17735578; Eh
	29-Jul-2024	B3aiso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1305.16813562; Eh
	6-Sep-2024	/M06L/W W05O19-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	7-Nov-2024	/Reactivity octa25-0-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	2-Aug-2024	eqe_1e_exc	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD; TD-FC	CC-PVDZ GEN	-1977.06741120; Eh
	2-Aug-2024	ebe_exc	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD; TD-FC	CC-PVDZ GEN	-2297.74590842; Eh
	2-Aug-2024	eqe_1e_n-coo	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	CC-PVDZ GEN	-2165.62417512; Eh
	2-Aug-2024	eqe_1e	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	CC-PVDZ GEN	-1977.07767530; Eh

Results 1331-1340 of 100138 (Search time: 0.004 seconds).