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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Mar-2019	TS2_Cl_homo_B3LYP_BS2	Stanczak, Agnieszka	Gaussian; 09; EM64L-G09RevC.01	Single point Structure	UB3LYP	6-31G; 6-311G*	-3372.91977753; Eh
19-Feb-2018	/nonenzymatic_rearrangement P_ab_acetic_a+acetate	Wojdyła, Zuzanna	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	-	-
19-Feb-2018	/nonenzymatic_rearrangement BI	Wojdyła, Zuzanna	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	-	-
9-Sep-2016	CC	Otten, Edwin	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-499.599892121; Eh
9-Sep-2016	test	Milocco, Francesca	ADF; 2009; 01	Single point NMR	DFT	-	-
22-Jul-2017	/L-N2Me2/STEP_5 Freq_step5e_M06_S12g	Angelone, Davide	ADF; 2013; 01	Single point Minimum	DFT	TZ2P	-
22-Jul-2017	/L-N2Me2/STEP_4_TS45 SP_TS45i_M02_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	-
19-Feb-2018	/nonenzymatic_rearrangement TS-2_ab_acetic_a+acetate	Wojdyła, Zuzanna	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	-	-
19-Feb-2018	/nonenzymatic_rearrangement TS-1_ab_acetic_a+acetate	Wojdyła, Zuzanna	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	-	-

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