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Browsing by Author Angelone, Davide

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Jul-2017	Freq+Energy_O2(triplet)-reactant_S12g	Angelone, Davide	ADF; 2016	Single point Minimum Quild	DFT	TZ2P	-
22-Jul-2017	Freq_extradiol-product_S12g	Angelone, Davide	ADF; 2013; 01	Single point TS	DFT	TZ2P	-
22-Jul-2017	Freq_intradiol-product_S12g	Angelone, Davide	ADF; 2013; 01	Single point TS	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_0 Freq_step0_H02_S12g	Angelone, Davide	ADF; 2013; 01	Single point Minimum	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_0 Freq_step0_H04_S12g	Angelone, Davide	ADF; 2013; 01	Single point Minimum	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_0 Freq_step0_H06_S12g	Angelone, Davide	ADF; 2013; 01	Single point TS	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_0 SP_step0_H02_S12g	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_0 SP_step0_H04_S12g	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_0 SP_step0_H06_S12g	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_1 Freq_step1_H04_S12g	Angelone, Davide	ADF; 2013; 01	Single point TS	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_1 Freq_step1_H06_S12g	Angelone, Davide	ADF; 2013; 01	Single point TS	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_1 Freq_step1_H08_S12g	Angelone, Davide	ADF; 2013; 01	Single point Minimum	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_1 SP_step1_H04_S12g	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_1 SP_step1_H06_S12g	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_1 SP_step1_H08_S12g	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_2 Freq_step2_H02_S12g	Angelone, Davide	ADF; 2013; 01	Single point Minimum	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_2 Freq_step2_H04_S12g	Angelone, Davide	ADF; 2013; 01	Single point Minimum	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_2 Freq_step2_H06_S12g	Angelone, Davide	ADF; 2013; 01	Single point Minimum	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_2 STEP_2	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-
22-Jul-2017	/L-N2H2/STEP_2_TS23 Freq_TS23_H02_S12g	Angelone, Davide	ADF; 2013; 01	Single point TS	DFT	TZ2P	-

Showing results 1 to 20 of 171 next >