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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2026	au_constant_potential_oh_3_hcp_0_996	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-44.77011398; eV
	19-Jan-2026	au_constant_potential_oh_2_top_1_004	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-49.03865463; eV
	19-Jan-2026	au_constant_potential_oh_2_top_1_002	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-46.02476379; eV
	19-Jan-2026	au_constant_potential_oh_2_top_freq	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Frequencies	DFT	-	-42.74297738; eV
	19-Jan-2026	au_constant_potential_oh_3_0_998	Brennan-Pollak, Conor	vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex	Single point	DFT	-	-48.87965013; eV
	12-Jun-2025	2NiCu_Cu_apex_Ni1-6mem_NBO	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-8330.63499122581197; Eh
	12-Jun-2025	2NiCu_Cu_apex_Ni2-6mem_NBO	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-8330.64690685057576; Eh
	12-Jun-2025	2NiCu_Cu_apex_Ni2-5mem_NBO	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-8330.63499122580834; Eh
	12-Jun-2025	2NiCu_Cu_apex_Cu3-apex_NBO	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-8330.63499122585199; Eh
	12-Jun-2025	2NiCu_Cu_apex_Ni3-apex_NBO	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-8330.64690685063579; Eh

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