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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Dec-2025	/Ab-inito-molecular-dynamics/In(OH)3-m-HfO2/In(OH)3-m-HfO2-HCOO In(OH)₃-m-HfO₂-HCOO-part3	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Ab-Initio Molecular Dynamics	DFT	-	-1979.38592849; eV
	2-Dec-2025	/Ab-inito-molecular-dynamics/In(OH)3-m-ZrO2/In(OH)3-m-ZrO2-pristine In(OH)₃-m-ZrO₂-pristine-part4	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Ab-Initio Molecular Dynamics	DFT	-	-1845.36932011; eV
	2-Dec-2025	/Reaction_Pathway_on_Pdcav_Pd-pyPPC Ph_Ph_BOH3	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1178.28278323; eV
	2-Dec-2025	/Interlayer_Spacing/2Pd_cav L1_L2	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-734.76982978; eV
	2-Dec-2025	/Interlayer_Spacing/1Pd_pore L2	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-718.33467753; eV
	2-Dec-2025	/Interlayer_Spacing/1Pd_pore L3	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-718.17864799; eV
	2-Dec-2025	/Interlayer_Spacing/1Pd_cav L1	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-724.18122341; eV
	2-Dec-2025	/Stacking_modes ABC	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-747.20874382; eV
	2-Dec-2025	/Stacking_modes AAA	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-997.22905178; eV
	2-Dec-2025	/Reaction_Pathway_on_Pdcav_Pd-pyPPC Ph_Br_H_PhBOH3	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1183.17395953; eV

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