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Showing results 150 to 169 of 171 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Apr-2023	/hia Hbch33_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-145.32338128; Eh
6-Apr-2023	/hia Hbcl3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-1406.43226290; Eh
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
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
6-Apr-2023	/transeff frq_opt_F_bPh3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3620.09724183; Eh
6-Apr-2023	/transeff frq_opt_I_bcl3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4503.80064847; Eh
6-Apr-2023	/transeff frq_opt_I_bOTf3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-6008.45206657; Eh

Showing results 150 to 169 of 171 < previous next >