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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine h2-hom-b-t-zro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1467.76775073; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine h2-hom-b-ceo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-302.98802771; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine h2-hom-b-zno	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-219.68412917; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine h2o-ads-mgo	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-397.77252703; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine h2o-ads-cao	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-425.61147786; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_004 disp_004	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-180.62592951; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_003 disp_003	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-180.62533118; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_005 disp_005	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-180.62543380; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_014 disp_014	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-180.62854584; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine h2o-ip-t-zro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1478.37813627; eV

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