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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_h_1_hcp_1_006	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-33.72218685; eV
	19-Jan-2026	au_constant_potential_h_1_1_006_bader	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Single point	DFT	-	-16.54903110; eV
	19-Jan-2026	au_constant_potential_h_1_1_006	Brennan-Pollak, Conor	vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex	Single point	DFT	-	-33.75515471; eV
	12-Jun-2025	Co_2TFA_1H2O_3ACN_Iso2_OptFreq	Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J; CPCM(Acetonitrile)	-2910.96036349593305; Eh
	12-Jun-2025	Co_2TFA_1H2O_3ACN_Iso1_OptFreq	Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J; CPCM(Acetonitrile)	-2910.95925778132550; Eh
	12-Jun-2025	Co_2TFA_1H2O_2ACN_Iso4_OptFreq	Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J; CPCM(Acetonitrile)	-2778.10482248770904; Eh
	12-Jun-2025	Co_2TFA_1H2O_3ACN_Iso1_b3lyp	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; CPCM(Acetonitrile)	-2909.99039932231472; Eh
	12-Jun-2025	Co_2TFA_1H2O_3ACN_Iso2_b3lyp	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; CPCM(Acetonitrile)	-2909.99165027442041; Eh
	12-Jun-2025	Co_2TFA_1H2O_2ACN_Iso4_b3lyp	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; CPCM(Acetonitrile)	-2777.24293291619506; Eh
	12-Jun-2025	Co_2TFA_1H2O_OptFreq	Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J; CPCM(Acetonitrile)	-2512.38820928953646; Eh

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