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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2026	ag_oh_2_dipole	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-31.74470117; eV
	19-Jan-2026	ag_oh_4_dipole	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-50.62961341; eV
	19-Jan-2026	ag_oh_2_freq	Brennan-Pollak, Conor	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-31.76675710; eV
	19-Jan-2026	ag_oh_4	Brennan-Pollak, Conor	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-50.68957919; eV
	19-Jan-2026	ag_oh_1_hcp	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-21.29666538; eV
	19-Jan-2026	au_bare	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-23.08715565; eV
	26-May-2025	/cluster_C/protonated PROT-Int1_ener_opt_freq_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31G(D)	-2932.53124951; Eh
	26-May-2025	/cluster_C/protonated PROT-TS2_ener_opt_freq_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	RB3LYP	6-31G(D)	-2932.51725908; Eh
	29-Jun-2025	Acrinathrin_CONF109_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.58734713; Eh
	29-Jun-2025	Acrinathrin_CONF115_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.58669241; Eh

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