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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Apr-2023	/fia bc6f5	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-2207.95223455; Eh
6-Apr-2023	/fia frq_bi3	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-918.48479173; Eh
6-Apr-2023	/adducts frq_opt_bi3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4178.95482561; Eh
6-Apr-2023	/electrochem frq_opt_bcl3_re_2_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4665.79565186; Eh
6-Apr-2023	/fia FbOTf3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-3010.47872288; Eh
6-Apr-2023	/hia bEt3	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-262.60174277; Eh
30-Oct-2017	M0_Orca	Borowski, Tomasz	Orca; 3.0.3; RELEASE	Single point	DFT	SV(P)	-2862.45069923; Eh
30-Oct-2017	M4_Orca	Borowski, Tomasz	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	SV(P)	-3474.06592902; Eh
30-Oct-2017	M1_Orca	Borowski, Tomasz	Orca; 3.0.2; RELEASE	Single point	DFT	SV(P)	-3892.11734351; Eh
30-Oct-2017	M3_Orca	Borowski, Tomasz	Orca; 3.0.2; RELEASE	Single point	DFT	SV(P)	-3303.10200513; Eh

Results 481-490 of 509 (Search time: 0.001 seconds).