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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jan-2019	/Oxidative_addition-Halide_abstraction TS1-3Ox_Add_	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2095.6331232; Eh
	24-Jan-2019	/Oxidative_addition-Halide_abstraction 11	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1781.1100789; Eh
	24-Jan-2019	/Oxidative_addition-Halide_abstraction 3	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1781.1179749; Eh
	24-Jan-2019	/Migratory_Insertion TS-3-4x(endo)	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2095.6935927; Eh
	24-Jan-2019	/Oxidative_addition-Halide_abstraction 10	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-1341.3020064; Eh
	4-Jan-2022	/CH2OH_rotation_isomers/opt TS2doubleprime_anti	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G(D) LANL2DZ GENECP	-3100.20379120; Eh
	22-Feb-2020	TS1Aeq_S1eq_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-698.1287827; Eh
	15-Oct-2018	4_4-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOPBE	6-31+g(d)	-1361.81862165; Eh
	2-Aug-2018	MDsnap_trimer2_2980	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.14698358; eV
	11-Apr-2021	/N_sulfonylguanidine n4-i1add-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-1631.31566586; Eh

Results 371-380 of 103689 (Search time: 0.004 seconds).