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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	ch3h2o-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1077.96987198; Eh
	26-Feb-2024	ch3c6h4ome-oTf-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1347.85201137; Eh
	26-Feb-2024	ch3ph3-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1344.68589409; Eh
	26-Feb-2024	ch3nch-oTf-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1094.96760277; Eh
	4-Sep-2023	NBO_Q7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-311+G(D,P) SDD GENECP	-1140.1929315; Eh
	1-Mar-2022	Ag-2O-2Ce3-31_36	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-853.91298945; eV
	30-Jun-2023	Ni-3xN6-Pd-4xN6-4.97_06	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1971.45233768; eV
	26-Dec-2022	/other_bases/TEA TEA-proR-1-lowest	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2803.94320669; Eh
	4-Sep-2023	P1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1100.66405845; Eh
	4-Sep-2023	O1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1100.66487801; Eh

Results 22361-22370 of 101953 (Search time: 0.015 seconds).