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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Au/100 C2H5N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-191.58506581; eV
	6-Sep-2024	/PBE/Ta Ta09O27-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.79179678; Eh
	18-Jun-2024	/Transition_states/Ru/0001 2224-1212+1011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Ru/0001 2513-2412	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-
	25-Jun-2024	/Intermediates/Ni/100 C3H7NO_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-315.31942147; eV
	25-Jun-2024	/Intermediates/Au/100 C4H10O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-227.81400236; eV
	25-Jun-2024	/Intermediates/Ni/100 C2H5NO_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-298.72705389; eV
	25-Jun-2024	/Intermediates/Au/100 C4H10	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-221.09285163; eV
	18-Jun-2024	/Transition_states/Ru/0001 2611-2501+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-363.13728564; eV
	18-Jun-2024	/Transition_states/Ru/0001 2414-2314	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	DFT	-	-356.55192906; eV

Results 71261-71270 of 104445 (Search time: 0.041 seconds).