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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/metal_frag PdPH3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-471.084751307; Eh
9-Nov-2018	/vacuum/metal_frag cuch3b3lyp_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-237.249442909; Eh
9-Nov-2018	/vacuum/ligands pf3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-640.984115793; Eh
9-Nov-2018	/vacuum/ligands h2sb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-399.384439428; Eh
9-Nov-2018	/vacuum/ligands nh3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-56.5559866641; Eh
25-Mar-2019	Trux-Fpy	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-31G*; 6-31+G	-2311.9038407; Eh
8-May-2019	/FeN4 FeN4-CO2H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-677.82354681; eV
3-Oct-2019	gas_sp2_ts_pdpf3_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
3-Oct-2019	gas_sp2_ts_pdpf3_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
23-Nov-2018	DI-f	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-1103.29637588; eV

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