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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_trimer2_3020	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.20066411; eV
	24-Jan-2019	/Oxidative_addition-Halide_abstraction 9t	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-2095.6564244; Eh
	22-Feb-2020	IV_star_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3022.8539781; Eh
	15-Oct-2018	NCCH3-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ROPBE	6-31+g(d)	-132.709181451; Eh
	5-Nov-2018	_CN1_t	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-180.91076673; eV
	24-Jan-2019	/Oxidative_addition-Halide_abstraction 9oss	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-2095.6567302; Eh
	9-Nov-2018	/noDisp/complexes sin-shconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-826.9881575; Eh
	22-Feb-2020	XV	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.30866665; Eh
	2-Aug-2018	MDsnap_trimer2_3160	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.18190915; eV
	24-Jan-2019	/Oxidative_addition-Halide_abstraction TS1-2	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-2095.6499501; Eh

Results 16931-16940 of 104512 (Search time: 0.011 seconds).