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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Rh/100 C4H4O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-384.12463431; eV
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-c6h5-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-536.022378096; Eh
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-i-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-315.803043139; Eh
	18-Oct-2020	Cu(100)-E-008	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-47.56162582; eV
	30-Sep-2021	/Water/TS_water ch3nhcho-nh2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-265.275208307; Eh
	16-Jan-2026	/FG_dataset/amidines/gas 26Z2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-56.96336650; eV
	30-Sep-2021	/Water/TS_water ch3nhcho-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-
	13-Jan-2026	/Keggin/Nb/X=Al/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-31G LANL2DZ GENECP*	-3932.9538768; Eh
	13-Jan-2026	/Keggin/Mo/X=Si/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-31G LANL2DZ GENECP*	-4112.6669934; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nh2-och2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-250.391880622; Eh

Results 57591-57600 of 104126 (Search time: 0.034 seconds).