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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Jun-2025	/Mn_proj/Molecules/BrO3−/phonopy/disp_015 disp_015	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-336.68576079; eV
	20-Jun-2025	/Mn_proj/Molecules/BrO3−/phonopy/disp_027 disp_027	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-336.68455354; eV
	20-Jun-2025	/Mn_proj/Molecules/BrO3−/phonopy/disp_016 disp_016	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-336.68269466; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine h2o-ip-sio2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-944.54642686; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine h2o-ip-hfo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1346.10948676; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine h2o-ip-geo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-789.30132725; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_019 disp_019	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-180.63134646; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_031 disp_031	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-180.62261060; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_018 disp_018	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-180.62119467; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_030 disp_030	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-180.62604443; eV

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