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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2015	/Aniline/Catalyzed/TBD/Int2 Int2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	-	-1107.80267324; Eh
	31-Jul-2015	/Aniline/Catalyzed/TBD/Int1 Int1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-1107.79889054; Eh
	31-Jul-2015	/Aniline/Catalyzed/TBD/TS1 TS1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	-	-1107.78721681; Eh
	6-May-2019	CP-2Pd-i29	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1115.79026459; eV
	8-May-2018	1_TS3	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UM06	lanl2dz; 6-31+g(d)	-1161.71434669; Eh
	8-May-2018	2_TS2	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	lanl2dz; 6-31+g(d)	-1106.38545882; Eh
	8-Nov-2018	/water/complexes aq-tiofenofecl2sextup_newfix2freq	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1597.2557704; Eh
	8-Nov-2018	/water/complexes aq-tiofenofecl3-bai_newfix3freq	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-2057.9044757; Eh
	8-Nov-2018	/water/complexes aq-smeincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1360.5406732; Eh
	8-Nov-2018	/water/complexes aq-tiofenohgi2_newfix2freq	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-729.5312144; Eh

Results 701-710 of 104079 (Search time: 0.004 seconds).