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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Feb-2016	LO-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-465.701405907; Eh
	1-Dec-2017	/Racemization/TS_H/Scan/Killed Killed	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-2026.92376891; Eh
	11-Apr-2021	/N_sulfonylguanidine n3-i5-dcm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-1338.55657272; Eh
	8-May-2017	Ru-5-37	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-349.54293976; eV
	29-Feb-2016	Scan3a-cis-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G*	-3793.20918393; Eh
	29-Feb-2016	FCa-cis-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2464.21245326; Eh
	29-Feb-2016	LO-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	-	-465.704602111; Eh
	17-Oct-2017	/Adsorption/ru/3x3/oh f	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-328.29068377; eV
	17-Oct-2017	/Adsorption/ru/3x3/o hcp	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-325.02430626; eV
	17-Oct-2017	/Adsorption/ru/3x3/o top	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-323.66603851; eV

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