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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Dec-2022	/other_bases/TEA TEA-proS-4-lowest_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2804.8425594; Eh
	26-Dec-2022	/mechanism_and_profile/I11 I11r-5	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2511.00107226; Eh
	26-Dec-2022	/mechanism_and_profile/I11 I11r-4	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2511.00655745; Eh
	26-Dec-2022	/mechanism_and_profile/I11 I11r-4_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2511.8049366; Eh
	26-Dec-2022	/other_bases/TEA TEA-proS-5_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2804.8398818; Eh
	26-Dec-2022	/other_bases/TEA TEA-proS-5	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2803.94223140; Eh
	26-Dec-2022	/other_bases/TEA TEA-proS-6	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2803.94422288; Eh
	31-Jul-2023	/M_N_SACs/M_sq_C4N2_C5N1/Cd_sq_C4N2_C5N1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-621.30841841; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-2CuCO3-1-E-p02	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.30490655; eV
	26-Mar-2024	SP_TSE2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1213.8639598; Eh

Results 49481-49490 of 104124 (Search time: 0.034 seconds).