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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-BMIM(CH3)-CO2CH3-BMIM-C3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-297.09732718; eV
	6-Sep-2024	/BP86/Mo Mo09O38-19H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	7-Mar-2024	pm4Ab1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-463.355760023; Eh
	7-Mar-2024	pm4Ac1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-463.355539650; Eh
	7-Mar-2024	m4Cc	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-462.934844762; Eh
	23-Jul-2025	/TiO2(110)/Amines/Propan-2-amine/hollow_M5c-Oip config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1152.23452368; eV
	14-Jun-2024	/NEBs Cu100_0_00ML-OHCO-CO_L-1-is	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	14-Jun-2024	/NEBs Cu100_0_00ML-OHCO-CO_B-is	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	14-Jun-2024	/NEBs Cu100_0_00ML-OH-CO_B-fs	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Co/10m10 H2S_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 54321-54330 of 104126 (Search time: 0.038 seconds).