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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Sep-2016	Acetic_acid	Phung, Quan	Molcas; 8.0	Geometry optimization	DFT	ANO-S	-
9-Sep-2016	quan1	Gaggioli, Carlo Alberto	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-499.814153210; Eh
9-Sep-2016	test	Milocco, Francesca	ADF; 2009; 01	Single point NMR	DFT	-	-
9-Sep-2016	FeOH2	Phung, Quan	Molcas; 8.0	Geometry optimization Incomplete	CASSCF; CASPT2	ANO-L	-
9-Sep-2016	verdazyl	Otten, Edwin	TURBOMOLE; 6.4	Geometry optimization	U-DFT	def2-TZVP	-
9-Sep-2016	CC	Otten, Edwin	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-499.599892121; Eh
9-Sep-2016	acetic	Otten, Edwin	Molcas; 8.0	Geometry optimization	DFT	ANO-S	-
9-Sep-2016	Acrolein	Phung, Quan	TURBOMOLE; 6.4	Single point Excited state	DFT	def2-TZVP	-191.8830116755; Eh
22-Jul-2017	Freq+Energy_O2(triplet)-reactant_S12g	Angelone, Davide	ADF; 2016	Single point Minimum Quild	DFT	TZ2P	-
22-Jul-2017	SP_extradiol-product_S12g	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-
22-Jul-2017	SP_intradiol-product_S12g	Angelone, Davide	ADF; 2016	Single point	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-N2Me2/STEP_4 Freq_step4_M02_S12g	Angelone, Davide	ADF; 2014	Single point Minimum	DFT	TZ2P	-
22-Jul-2017	/L-N2Me2/STEP_4 Freq_step4_M06_S12g	Angelone, Davide	-	Single point TS	DFT	TZ2P	-
22-Jul-2017	/L-N2Me2/STEP_4 Freq_step4_M04_S12g	Angelone, Davide	ADF; 2014	Single point Minimum	DFT	TZ2P	-
22-Jul-2017	/L-N2Me2/STEP_4 SP_step4_M02_S12g	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-
22-Jul-2017	/L-N2Me2/STEP_4 SP_step4_M06_S12g	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-
22-Jul-2017	/L-N2Me2/STEP_4 SP_step4_M04_S12g	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-
22-Jul-2017	/L-N2Me2/STEP_5 SP_step5i_M04_S12g	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-

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