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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 C3H6S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-381.49219286; eV
	25-Jun-2024	/Intermediates/Co/10m10 H2S_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Fe/100 HS_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-BMIM(CH3)-CO2CH3-BMIM-adsorption+H-C3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-296.76745217; eV
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-BMIM(CH3)-CO2CH3-BMIM-CO2+H-C3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-319.50884787; eV
	26-Mar-2024	A1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-905.209831685; Eh
	7-Mar-2024	pm4Aa2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-463.346212619; Eh
	7-Mar-2024	pm3Ba2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-347.613196310; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c0/Ir_Fe_N_din6_s_c0 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-615.75571595; eV
	16-Jul-2024	/M_Fe_N_din6_s_c0/Ir_Fe_N_din6_s_c0 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-615.72452673; eV

Results 53621-53630 of 104126 (Search time: 0.034 seconds).