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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Apr-2021	TS_RB1_freq	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UB3LYP	DEF2SVP	-10672.0491569; Eh
9-Nov-2018	/noDisp/complexes sin-pcl3fecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-3226.8066377; Eh
9-Nov-2018	/noDisp/complexes sin-pcl3feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2299.3063394; Eh
1-Oct-2019	/TS GuestSlab	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-181.07541383; eV
30-Oct-2018	b1_OOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-204324.236762; eV
30-Oct-2018	b1_OH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-203456.425546; eV
30-Oct-2018	b1_clean	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-202554.115288; eV
30-Oct-2018	b1_O1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-203418.879521; eV
30-Oct-2018	a1_OOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-198660.250974; eV
30-Oct-2018	a1_OH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-197792.552328; eV

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