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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/Pt/100 C3H8O_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-340.42445710; eV
	25-Jun-2024	/Intermediates/Pt/100 C4H6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.32394445; eV
	25-Jun-2024	/Intermediates/Ni/100 CH3NO	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-281.62079276; eV
	6-Sep-2024	/BP86/PMo P01Mo00O04-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	18-Jun-2024	/Transition_states/Pt/111 2322-1211+1112	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Cu/110 N_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	8-Jan-2025	/Heptane-cleavage/RuNi-d RuNi-d-C3allyl	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Rh/100 C4H10O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-406.67388409; eV
	6-Sep-2024	/BP86/PMo P01Mo03O13-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/BP86/PMo P00Mo02O08-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-

Results 82801-82810 of 104124 (Search time: 0.051 seconds).