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Showing results 170 to 189 of 194 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Apr-2023	/hia HbEt3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-263.23735173; Eh
6-Apr-2023	/hia Hbf3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-325.43341422; Eh
6-Apr-2023	/hia Hbh3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-27.19716089; Eh
6-Apr-2023	/hia Hbi3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-918.88515885; Eh
6-Apr-2023	/hia Hboh3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-253.28127072; Eh
6-Apr-2023	/hia HbOTf3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-2911.17416296; Eh
6-Apr-2023	/hia Hbph3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-720.73472146; Eh
6-Apr-2023	/hia Hbsh3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-1221.40695911; Eh
6-Apr-2023	/hia hydride	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVP	-0.64495021; Eh
10-Apr-2024	/NNLA_PES ltang_es_w_al	Martins, Frederico	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-TZVP	-5142.01070964; Eh
10-Apr-2024	/NNLA_PES ltang_es_w_b	Martins, Frederico	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-TZVP	-4924.34955252; Eh
10-Apr-2024	/NNLA_PES ltang_sp172_w_b	Martins, Frederico	Orca; 5.0.4; RELEASE	Single point	DFT	def2-TZVP	-4924.34551513; Eh
10-Apr-2024	/NNLA_PES opt_148_w_al	Martins, Frederico	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-TZVP	-5141.94494098; Eh
10-Apr-2024	opt_w	Martins, Frederico	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-TZVP	-2442.83969152; Eh
6-Apr-2023	/transeff frq_opt_Br_bcl3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-6780.38876150; Eh
6-Apr-2023	/transeff frq_opt_Br_bOTf3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-8285.04068598; Eh
6-Apr-2023	/transeff frq_opt_Br_bPh3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-6094.65330975; Eh
6-Apr-2023	/transeff frq_opt_F_bcl3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4305.83718248; Eh
6-Apr-2023	/transeff frq_opt_F_bOTf3_mo_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-5800.48092601; Eh
6-Apr-2023	/transeff frq_opt_F_bOTf3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-5810.49186283; Eh

Showing results 170 to 189 of 194 < previous next >