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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Oct-2017	/Toluene Phrad	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-231.634469524; Eh
	20-Feb-2018	E	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Frequencies	-	-	-457.08447820; eV
	20-Feb-2018	Alkene	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	-	-	-101.16092954; eV
	26-Oct-2017	/Other_Phosphines TS-4-5-I-PMePh2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2946.81831720; Eh
	26-Oct-2017	/Other_Phosphines NiPMe2Ph-3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2128.30803416; Eh
	26-Oct-2017	/Toluene TS-4-5-I-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1796.04305854; Eh
	26-Oct-2017	/Toluene 5-I_T-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1796.04880792; Eh
	26-Oct-2017	/Toluene 7-I-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1103.20076166; Eh
	26-Oct-2017	/Toluene NiPMe3-3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1552.92426336; Eh
	26-Oct-2017	/Toluene 6-I-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1564.40705784; Eh

Results 13211-13220 of 103569 (Search time: 0.009 seconds).