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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Apr-2026	RuCl-B-2xepo-bidentate-failed	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2029.38365659; eV
	21-Apr-2026	RuCl-E-keto-monodentate-failed	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2364.11231989; eV
	21-Apr-2026	RuCl-B-4xketo-tetradentate	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1961.31712671; eV
	21-Apr-2026	RuCl-B-2xketo-bidentate	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1984.44303667; eV
	21-Apr-2026	RuCl3-E-keto-2bonds	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2370.60686501; eV
	21-Apr-2026	RuCl-E-keto-bidentate	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2364.11531501; eV
	4-Feb-2026	TI_AZIDOMETHYL_C_SAEC4P	Aragay, Gemma; Ballester, Pablo	-	Geometry optimization	DFT	def2-SV(P)	-6402.597244273; Eh
	4-Feb-2026	TI_AZIDOMETHYL_N_AEC4P	Aragay, Gemma; Ballester, Pablo	-	Geometry optimization	DFT	def2-SV(P)	-6402.600483417; Eh
	4-Feb-2026	TI_ALKYNE_C_SAEC4P	Aragay, Gemma; Ballester, Pablo	-	Geometry optimization	DFT	def2-SV(P)	-6275.904112692; Eh
	4-Feb-2026	TI_6a_SAE	Aragay, Gemma; Ballester, Pablo	-	Geometry optimization	DFT	def2-SV(P)	-6669.413204460; Eh

Results 7061-7070 of 103529 (Search time: 0.007 seconds).