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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jan-2025	/POV_V_III_OH2_cis Single_Point_Acetone	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-6685.240270600; Eh
	19-Jan-2026	au_constant_potential_h_4_hcp_1_006	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-43.12845256; eV
	19-Jan-2026	au_constant_potential_h_4_hcp_1_002	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-38.43471573; eV
	19-Jan-2026	au_constant_potential_h_4_hcp_0_996	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-29.26573164; eV
	19-Jan-2026	au_constant_potential_h_4_hcp_0_998	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-32.57417453; eV
	19-Jan-2026	au_constant_potential_h_4_hcp_1_004	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-40.94177786; eV
	19-Jan-2026	au_constant_potential_h_3_top_0_994	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-22.02053159; eV
	19-Jan-2026	au_constant_potential_h_4_hcp_freq	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Frequencies	DFT	-	-35.63796050; eV
	19-Jan-2026	au_constant_potential_h_4_0_998	Brennan-Pollak, Conor	vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex	Single point	DFT	-	-32.62142923; eV
	19-Jan-2026	au_constant_potential_h_4_bader	Brennan-Pollak, Conor	vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex	Single point	DFT	-	-35.68026823; eV

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