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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/group3N/cd/0001 cd-39N3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-105.26762197; eV
	16-Jan-2026	/FG_dataset/aromatics/pd/111 pd-67N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-331.80038992; eV
	16-Jan-2026	/FG_dataset/aromatics/pd/111 pd-67N1-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-331.61317660; eV
	2-Jul-2025	/Bulk_structure/CuOH_2__1/phonopy/disp_008 disp_008	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-37.41301832; eV
	2-Jul-2025	/Bulk_structure/CuOH_2__1/phonopy/disp_020 disp_020	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-37.41727927; eV
	2-Jul-2025	/Bulk_structure/CuOH_2__1/phonopy/disp_007 disp_007	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-37.42144628; eV
	16-Jan-2026	/FG_dataset/group3N/cd/0001 cd-49N8-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-113.74779730; eV
	10-Sep-2025	/System_B_without_the_silyl_group BTS2	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1887.16408829; Eh
	10-Sep-2025	/System_B_without_the_silyl_group Bd	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1577.22032647; Eh
	10-Sep-2025	/System_B_without_the_silyl_group Be	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1887.18189014; Eh

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