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POMsDB

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Dec-2025	/Stacking_modes ABA	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-746.60236200; eV
	2-Dec-2025	/Interlayer_Spacing/2Pd_pore L1_L3	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-723.00358097; eV
	2-Dec-2025	/Reaction_Pathway_on_Pdcav_Pd-pyPPC PhBr	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1069.43104398; eV
	2-Dec-2025	/Zn-substitution ZnCl2_pore	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.31246607; eV
	2-Dec-2025	/Interlayer_Spacing/2Pd_pore L1_Inter	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-723.29318308; eV
	2-Dec-2025	/Interlayer_Spacing/1Pd_cav_1Pd_pore L2_L3	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-728.93427215; eV
	2-Dec-2025	/Interlayer_Spacing/1Pd_cav L2	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-724.03602766; eV
	2-Dec-2025	/Interlayer_Spacing/1Pd_cav_1Pd_pore Inter_L2	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-728.97455327; eV
	9-May-2025	/Cu/100/CO/B B	Panja, Suraj	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 95911-95920 of 95920 (Search time: 0.055 seconds).