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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
5-Apr-2016	/Chapter_3/PBE0 Fe(phen)3_2+_LS_COSMO_PBE0	Saureu, Sergi	TURBOMOLE; 6.3	Geometry optimization	DFT	def2-TZVP	-2976.836700804; Eh
17-Jul-2018	ScGd@C84_ipr_21	Abella, Laura	ADF; 2013; 01	Single point Minimum	DFT	TZP; TZ2P	-
5-Apr-2016	/Chapter_5/TD-DFT (SCH3)Fe(IV)O(Porph)_LS_CAM-B3LYP	Saureu, Sergi	Orca; 3.0.1; RELEASE	Single point	UKS	def2-TZVP; def2-TZVP/J	-
5-Apr-2016	/Chapter_4/B3LYP_STAR_OPT Fe(pap)2_HS_B3LYP_star	Saureu, Sergi	Orca; 3.0.1; RELEASE	Geometry optimization	DFT	def2-TZVP; def2-TZVP/J	-
5-Apr-2016	/Chapter_4/TD-DFT Fe(pap)2_LS_B3LYP_STAR	Saureu, Sergi	Orca; 3.0.1; RELEASE	Single point	TDDFT	def2-TZVP; def2-TZVP/J	-
5-Apr-2016	/Chapter_3/TD-DFT Fe(phen)3_LS_B3LYP_STAR	Saureu, Sergi	Orca; 3.0.1; RELEASE	Single point	TDDFT	def2-TZVP; def2-TZVP/J	-
1-Apr-2016	Chapter 3 Supporting Information	Saureu, Sergi	-	-	-	-	-	-	-	-
1-Apr-2016	Chapter 5 Supporting Information	Saureu, Sergi	-	-	-	-	-	-	-	-
31-May-2018	ScGdO@C1(36652)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.26692325; Eh
20-Jul-2018	/Cr2Mn/230 Geometry_optimization	Spivak, Mariano	ADF; 2013; 01	Geometry optimization	DFT	TZP; DZP	-21.11248869; Eh

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