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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Jun-2025	CuNi_Norm_Cu3_2_NBO	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-11539.52988851030204; Eh
	12-Jun-2025	CuNi_Norm_Cu3_1_NBO	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-11539.52988851217015; Eh
	12-Jun-2025	NiCu_Inv_Cu1_2_NBO	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-11539.51803654420837; Eh
	12-Jun-2025	NiCu_Inv_Cu1_1_NBO	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-11539.51803654421565; Eh
	19-Jan-2026	au_h_5_hcp_cont	Brennan-Pollak, Conor	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-38.89196037; eV
	19-Jan-2026	au_h_5_hcp	Brennan-Pollak, Conor	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-38.36538133; eV
	19-Jan-2026	au_h_3_dipole	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-32.72685078; eV
	19-Jan-2026	au_h_4_dipole	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-35.69262877; eV
	19-Jan-2026	au_h_2_dipole	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-29.55350336; eV
	19-Jan-2026	au_h_3_freq	Brennan-Pollak, Conor	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-32.72380800; eV

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