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Showing results 100 to 119 of 206 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Apr-2023	/fia bOTf3	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-2910.37906274; Eh
6-Apr-2023	/fia bph3	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-720.06127549; Eh
6-Apr-2023	/fia bsh3	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-1220.70984234; Eh
6-Apr-2023	/fia Fbbr3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-7848.14006630; Eh
6-Apr-2023	/fia Fbc2f5_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-1852.03155582; Eh
6-Apr-2023	/fia Fbc6f5_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-2307.97916148; Eh
6-Apr-2023	/fia Fbch33_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-244.66310757; Eh
6-Apr-2023	/fia Fbcl3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-1505.73519313; Eh
6-Apr-2023	/fia Fbf3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-424.62696969; Eh
6-Apr-2023	/fia Fbh3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-126.55358890; Eh
6-Apr-2023	/fia Fbi3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-1018.11757808; Eh
6-Apr-2023	/fia Fboh3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-352.65875472; 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	/fia Fbph3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-820.00330587; Eh
6-Apr-2023	/fia Fbsh3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-1320.75040843; Eh
6-Apr-2023	/fia frq_bbr3	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-7748.25296179; Eh
6-Apr-2023	/fia frq_bc2f5	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-1751.89099299; Eh
6-Apr-2023	/fia frq_bc6f5	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-2209.25574449; Eh
6-Apr-2023	/fia frq_bch33	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-144.64773146; Eh
6-Apr-2023	/fia frq_bcl3	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-1405.75535233; Eh

Showing results 100 to 119 of 206 < previous next >