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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Feb-2019	/fe_tacn2 w6_quint_bp_d3_tzvp_water_opt	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2526.935819190; Eh
1-Feb-2019	/fe_tacn2 w6_singl_bp_d3_tzvp_water_opt	Mariusz, Radon	-	Geometry optimization	DFT	def2-TZVP	-2526.967424684; 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_tacn2 c2_1a_bp_d3_tzvp_water_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization	DFT	def2-TZVP	-2068.031442607; Eh
1-Feb-2019	/fe_tacn2 c2_5b_bp_d3_tzvp_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization Minimum	U-DFT	def2-TZVP	-2067.752043195; Eh
1-Feb-2019	/fe_tacn2 c2_1a_bp_d3_tzvp_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization Minimum	DFT	def2-TZVP	-2067.778703342; Eh
1-Feb-2019	/fe_acac2trien model_c2_6a_bp_d3_tzvp_opt_tml	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2103.005417980; Eh
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_acac2trien c2_6a_bp_d3_tzvp_acetone_opt	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2260.431783493; Eh
1-Feb-2019	/fe_acac2trien c2_2a_bp_d3_tzvp_acetone_opt	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2260.459657501; Eh
1-Feb-2019	/fe_acac2trien c2_6a_bp_d3_tzvp_opt	Mariusz, Radon	-	Geometry optimization Minimum	U-DFT	def2-TZVP	-2260.364393946; Eh
1-Feb-2019	/fe_acac2trien c2_2a_bp_d3_tzvp_opt	Mariusz, Radon	-	Geometry optimization Minimum	U-DFT	def2-TZVP	-2260.390305306; Eh
1-Feb-2019	/fe_en3 doubl_pbe_pob_tzvp_opt	Mariusz, Radon	TURBOMOLE; 6.5	Geometry optimization Minimum	U-DFT	pob-TZVP	-1833.605831769; 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_aq6 sext_bp_d3_tzvp_opt_Th	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization Minimum	U-DFT	def2-TZVP	-1721.716050948; Eh
1-Jun-2020	/w_cn5_oh_oh2 PBE_T_pentabpy	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	U-DFT	def2-TZVP	-683.6009475057; Eh
1-Jun-2020	/w_cn5_oh_oh2 PBE_S_distorted	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	U-DFT	def2-TZVP	-683.6135123367; Eh
1-Jun-2020	/w_cn5_oh_oh2 PBE0_S_pentabpy_Tcorr	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization	U-DFT	def2-TZVP	-683.5304229162; Eh
1-Jun-2020	/w_cn5_oh_oh2 PBE0_S_pentabpy	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	U-DFT	def2-TZVP	-683.5251199743; Eh
1-Jun-2020	/w_cn5_oh_oh2 PBE0_T_pentabpy	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	U-DFT	def2-TZVP	-683.5331888063; Eh

Showing results 1 to 20 of 187 next >