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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Feb-2019	/fe_acac2trien model_c2_2a_bp_d3_tzvp_opt_tml	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2103.036161278; Eh
1-Feb-2019	/fe_tacn2 c2_5b_bp_d3_tzvp_water_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization	U-DFT	def2-TZVP	-2068.000232751; Eh
1-Feb-2019	/fe_acac2trien c2_6a_bp_d3_tzvp_acetone_opt	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2260.431783493; Eh
1-Feb-2019	/fe_en3 doubl_bp_d3_tzvp_opt	Mariusz, Radon	TURBOMOLE; 6.5	Geometry optimization Minimum	U-DFT	def2-TZVP	-1834.950644957; Eh
1-Feb-2019	/fe_tacn2 c2_1a_bp_d3_tzvp_water_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization	DFT	def2-TZVP	-2068.031442607; Eh

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