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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Apr-2021	/N_sulfonylguanidine sa-ptol-dcm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-875.351820784; Eh
	2-May-2019	cat5_TS4antireB_sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB97D	-	-2715.9072865; Eh
	6-May-2019	CP-2Pd-i18	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1116.01483000; eV
	30-Jan-2019	/Solv_Opt/B97D3/Int2 Int2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1690.67350078; Eh
	30-Jan-2019	/Solv_Opt/B97D3/TS2 TS2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-1690.66618534; Eh
	2-May-2019	cat5_TS4synsiB_sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB97D	-	-2715.8994053; Eh
	30-Jan-2019	/Solv_Opt/B3LYP/TS1 TS1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311G**	-1502.73921091; Eh
	30-Jan-2019	/Solv_Opt/B3LYP/Int_1/PCM PCM	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G**	-1502.73462728; Eh
	30-Jan-2019	/Solv_Opt/B3LYP/TS1/PCM PCM	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-311G**	-1502.71569017; Eh
	30-Jan-2019	/Solv_Opt/B3LYP/IC IC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G**	-1491.18847857; Eh

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