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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
31-May-2018	ScGdC2@C1(39631)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.52842690; Eh
31-May-2018	ScGdO@C3v(8)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.34336247; Eh
31-May-2018	ScGdC2@C2v(9)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.55479204; Eh
5-Apr-2016	/Chapter_5/B3LYP_STAR_OPT (SH)Fe(IV)O(Porph)_HS_B3LYP_star	Saureu, Sergi	TURBOMOLE; 6.6	Geometry optimization	U-DFT	def2-TZVP	-2724.821617990; Eh
28-Jun-2017	Lu3N@C80_THJ_ori1	Abella, Laura	ADF; 2016	Single point Minimum	DFT	TZP	-1459.80863320; eV
5-Apr-2016	/Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_LS_PBE0	Saureu, Sergi	TURBOMOLE; 6.6	Geometry optimization	U-DFT	def2-TZVP	-2764.113887687; Eh
5-Apr-2016	/Chapter_4/B3LYP_STAR_OPT Fe(qsal)2_LS_B3LYP_star	Saureu, Sergi	Orca; 3.0.1; RELEASE	Geometry optimization	DFT	def2-TZVP; def2-TZVP/J	-
5-Apr-2016	/Chapter_4/B3LYP_STAR_OPT Fe(sal2trien)_HS_OPT_B3LYP_STAR	Saureu, Sergi	Orca; 3.0.1; RELEASE	Geometry optimization	DFT	def2-TZVP	-
5-Apr-2016	/Chapter_4/TD-DFT Fe(sal2trien)_HS_B3LYP_STAR	Saureu, Sergi	Orca; 3.0.1; RELEASE	Single point	TDDFT	def2-TZVP; def2-TZVP/J	-
5-Apr-2016	/Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_IS_PBE0	Saureu, Sergi	TURBOMOLE; 6.6	Geometry optimization	U-DFT	def2-TZVP	-2764.113270866; Eh

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