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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Au/111 2224-2111+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Au/111 2316-2201+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Au/111 2223-2122	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	31-May-2024	/VP-adsorption VP-Pd₂-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	31-May-2024	/VP-adsorption VP-Pd₁-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	31-May-2024	/VP-adsorption VP-PdNP-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	10-Sep-2024	Pt_NH3_2_keto3S	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1971.26144062; eV
	19-Mar-2026	/Mo Mo08O26-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	6-Sep-2024	/M06L/Mo Mo01O04-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/V H2O	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 77511-77520 of 104126 (Search time: 0.045 seconds).