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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Jul-2017	/L-N2Me2/STEP_5 Freq_step5i_M02_S12g	Angelone, Davide	ADF; 2013; 01	Single point TS	DFT	TZ2P	-
30-Oct-2017	M1_Orca	Borowski, Tomasz	Orca; 3.0.2; RELEASE	Single point	DFT	SV(P)	-3892.11734351; Eh
30-Oct-2017	M0_Orca	Borowski, Tomasz	Orca; 3.0.3; RELEASE	Single point	DFT	SV(P)	-2862.45069923; Eh
9-Sep-2016	Acetic_acid	Phung, Quan	Molcas; 8.0	Geometry optimization	DFT	ANO-S	-
22-Jul-2017	/L-N2Me2/STEP_4_TS45 Freq_TS45e_M06_S12g	Angelone, Davide	ADF; 2013; 01	Single point TS	DFT	TZ2P	-
22-Jul-2017	/L-N2Me2/STEP_3_TS34 Freq_TS34_M06_S12g	Angelone, Davide	ADF; 2013; 01	Single point TS	DFT	TZ2P	-
31-Jan-2019	/OPBE tz2p_Fe_IInc2co_5	Swart, Marcel	ADF; 2009; 01	Single point	DFT	TZ2P	-55.02013031; eV
9-Sep-2016	Acrolein	Phung, Quan	TURBOMOLE; 6.4	Single point Excited state	DFT	def2-TZVP	-191.8830116755; Eh
22-Jul-2017	/L-N2Me2/STEP_4 Freq_step4_M02_S12g	Angelone, Davide	ADF; 2014	Single point Minimum	DFT	TZ2P	-
22-Jul-2017	Freq+Energy_O2(triplet)-reactant_S12g	Angelone, Davide	ADF; 2016	Single point Minimum Quild	DFT	TZ2P	-

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