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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Jan-2022	/CH2OH_rotation_isomers/opt/Single_Points Cprime_E_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3101.1513211; Eh
	26-Oct-2017	/THF 5-Cl_T-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2244.88685062; Eh
	26-Oct-2017	/THF 9-Cl-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1783.75121852; Eh
	26-Oct-2017	/THF NiPMe3-3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1552.92475226; Eh
	26-Oct-2017	/THF THFrad	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-231.874382497; Eh
	17-Oct-2017	/Adsorption/ru/3x3/phenol_methoxy phenol_methoxy	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-424.27495983; eV
	17-Oct-2017	/Adsorption/ru/3x3/phenol phenol	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-401.52437607; eV
	17-Oct-2017	/Adsorption/ru/3x3/oh h	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-328.29812816; eV
	17-Oct-2017	/Adsorption/ru/3x3/slab slab	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-316.76318872; eV
	8-May-2017	Ru-3-45	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-357.17629860; eV

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