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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-May-2025	/76 76_I	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	DEF2SVP DEF2TZVPP	-1021.9007059; Eh
	22-May-2025	/76 76_NBO	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	UwB97XD	DEF2TZVPP	-724.0385024; Eh
	19-Jan-2026	au_constant_potential_o_1_hcp_0_998	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-24.41469398; eV
	19-Jan-2026	au_constant_potential_o_1_hcp_0_996	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-20.92693576; eV
	19-Jan-2026	au_constant_potential_o_1_hcp_1_006	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-35.81939668; eV
	19-Jan-2026	au_constant_potential_o_1_bader_surf	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Single point	DFT	-	-22.86508689; eV
	19-Jan-2026	au_constant_potential_o_4_0_994	Brennan-Pollak, Conor	vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex	Single point	DFT	-	-26.00248292; eV
	19-Jan-2026	au_constant_potential_o_1_hcp_freq	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Frequencies	DFT	-	-27.67398044; eV
	19-Jan-2026	au_constant_potential_o_1_0_996	Brennan-Pollak, Conor	vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex	Single point	DFT	-	-21.17980210; eV
	19-Jan-2026	au_constant_potential_o_1_1_006	Brennan-Pollak, Conor	vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex	Single point	DFT	-	-35.97046577; eV

Results 381411-381420 of 402241 (Search time: 0.192 seconds).