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Browsing by Author Martins, Frederico

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Showing results 208 to 227 of 358 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Apr-2023	/hia frq_Hbcl3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-1406.50983159; Eh
6-Apr-2023	/hia frq_HbEt3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-263.30000440; Eh
6-Apr-2023	/hia frq_Hbf3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-325.43676095; Eh
6-Apr-2023	/hia frq_Hbh3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-27.35663936; Eh
6-Apr-2023	/hia frq_Hbi3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-919.25426153; Eh
6-Apr-2023	/hia frq_Hbnc6f53_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4558.67746448; Eh
6-Apr-2023	/hia frq_Hboh3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-253.28768160; Eh
6-Apr-2023	/hia frq_HbOTf3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-2911.17784017; Eh
6-Apr-2023	/hia frq_Hbph3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-720.77409010; Eh
6-Apr-2023	/hia frq_Hbsh3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-1222.21655846; Eh
6-Apr-2023	/hia frq_hydride	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-0.64495021; Eh
6-Apr-2023	/hia Hbbr3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-7748.86353594; Eh
6-Apr-2023	/hia Hbc2f5_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-1752.70346534; Eh
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

Showing results 208 to 227 of 358 < previous next >