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Browsing by Author Mudarra, Ángel Luís

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Showing results 21 to 40 of 207 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Jul-2017	/Hydrogen_substituent_(R=H) I10-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2194.50962439; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) I11-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2194.52668736; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) I12-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2194.57526589; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) I2-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2194.49337919; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) I3-2-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2194.48044599; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) I3-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ; 6-31G(d)	-2194.48563438; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) I4-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2194.48120589; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) I5-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2194.48386748; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) I6-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2194.52151746; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) I7-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2194.52685376; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) I9-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2194.49814213; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) TS0-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	LANL2DZ; 6-31G(d)	-2194.42329742; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) TS1-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ; 6-31G(d)	-2194.48395042; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) TS2-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ; 6-31G(d)	-2194.47621540; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) TS3-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ; 6-31G(d)	-2194.47820123; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) TS4-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ; 6-31G(d)	-2194.48218140; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) TS5-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-31G(d)	-2194.48275227; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) TS6_H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ; 6-31G(d)	-2194.50691896; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) TS7-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ; 6-31G(d)	-2194.47457262; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) TS8-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ; 6-31G(d)	-2194.50885356; Eh

Showing results 21 to 40 of 207 < previous next >