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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Apr-2023	/adducts frq_optTS_bph3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3980.48102064; Eh
6-Apr-2023	/fia frq_Fbc2f5_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-1852.04436576; Eh
6-Apr-2023	/fia frq_Fbc6f5_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-2309.34921986; Eh
10-Apr-2024	frq_explsolv_alc6f5	Martins, Frederico	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	def2-TZVP	-2698.54342531; Eh
10-Apr-2024	frq_expsolv_bc6f5	Martins, Frederico	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	def2-TZVP	-2480.90746196; Eh
10-Apr-2024	/1_1 frq_es_opt148_w_b_1_inp	Martins, Frederico	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	def2-TZVP	-4924.34966579; Eh
10-Apr-2024	/2_1 frq_opt_w_al_2cis	Martins, Frederico	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	def2-TZVP	-7840.57448895; Eh
10-Apr-2024	/2_1 frq_opt_w_al_2trans	Martins, Frederico	Orca; 5.0.4; RELEASE	Single point	DFT	def2-TZVP	-7840.57126419; Eh
10-Apr-2024	/1_1 es_opt148_w_b	Martins, Frederico	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-TZVP	-4924.23635760; Eh
10-Apr-2024	/Electronic_spectra cam_uv_explsolv_opt_w_al_1	Martins, Frederico	Orca; 5.0.4; RELEASE	Single point	-	def2-TZVP	-5140.22737267; Eh

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