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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC TS_CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D)	-2214.95562318; Eh
	8-Oct-2019	/Racemization/Al_Cat/TS_H/Scan/Zoom_TZDP Zoom_TZDP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-2026.92009403; Eh
	8-Oct-2019	/Racemization/TMA_Cat/B97_D3/GC_R GC_R	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-456.805765952; Eh
	8-Oct-2019	/Racemization/TMA_Cat/B97_D3/TS_2D TS_2D	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G(D,P)	-631.199657902; Eh
	8-Oct-2019	/Racemization/TMA_Cat/B97_D3/TMA TMA	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-174.418088076; Eh
	8-Oct-2019	/Racemization/TMA_Cat/PM6/TS2/Freq2 Freq2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPM6	VSTO-6G ZDO	-0.298888571472; Eh
	8-Oct-2019	/Racemization/TMA_Cat/PM6/TS2/Freq Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPM6	VSTO-6G ZDO	-0.298806546851; Eh
	8-Oct-2019	/Racemization/TMA_Cat/PM6/Int Int	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.299301186575; Eh
	8-Oct-2019	/Racemization/TMA_Cat/PM6/TMA TMA	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-
	30-Jun-2020	i34110d	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-173.55485852; eV

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