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Item hits:

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-CO2CH3-BMIM-adsorption(+H)	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-280.11905248; eV
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-EMIM-CO2CH3-EMIM-CO2+H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-269.21599683; eV
	25-Jun-2024	/Intermediates/Pt/100 C4H8O3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-363.35992445; eV
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-BMIM-CO2CH3-BMIM+	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-282.22554502; eV
	6-Sep-2024	/BP86/Mo Mo08O26-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	18-Jun-2024	/Transition_states/Cu/111 2425-2325	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Cu/111 2314-2214	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	DFT	-	-
	14-Jun-2024	/Reactivity Cu100_0_33ML-CO_CH2CHO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	14-Jun-2024	/Reactivity Cu100_0_33ML-COCOH	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/Pt/100 C3H6O3_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-346.14692009; eV

Results 53831-53840 of 104126 (Search time: 0.039 seconds).