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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2024	ts-ch3oTf-rhcomplex_ch2cl2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-2215.29678044; Eh
	15-Feb-2022	/model_system TS-JKoct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-2828.1130454; Eh
	15-Feb-2022	/model_system TS-KAoct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-2828.1189923; Eh
	15-Feb-2022	/model_system Koct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-2828.1223545; Eh
	4-Sep-2023	NBO_Int4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-311+G(D,P) SDD GENECP	-909.0755702; Eh
	6-Sep-2022	/Au(520)_reconstructions Rec2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-174.62419662; eV
	26-Dec-2022	/Redox Nu_s2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-780.4212505; Eh
	16-Sep-2022	/Cationic_system i5-+-t-freq	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ 6-31G GENECP*	-3069.35074909; Eh
	16-Sep-2022	/Retention i5-Cl-trans-t-1-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-3569.8374835; Eh
	16-Sep-2022	/Cl_system add-Cl-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G GENECP*	-3529.69493247; Eh

Results 21971-21980 of 101953 (Search time: 0.014 seconds).