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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Aug-2020	/freq/intermediates/Ni/Cl fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-188.26565434; eV
	23-Feb-2021	naked_trimer_C2H4-H2-hydride	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1962.53937579; eV
	23-Feb-2021	Fe-s_2CO-C2H3	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1971.47955140; eV
	23-Feb-2021	naked_trimer_H2-sigma	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1927.65666139; eV
	19-Mar-2026	/VW V00W02O07-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.06044090; Eh
	27-Apr-2020	/NiNx-saturated/NiN3C NiN3C-cooh	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-675.05307085; eV
	27-Apr-2020	/NiNx-saturated/NiN3C NiN3C-co2	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-671.62515160; eV
	27-Apr-2020	/NiNx-saturated/NiN3C NiN3C-clean_	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-648.99344482; eV
	6-Aug-2020	/freq/intermediates/Ni/I fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-187.79607121; eV
	6-Aug-2020	/freq/intermediates/Ni/I hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-186.33292958; eV

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