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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Feb-2024	/Adsorptions/m-ZrO₂ vdW-HCOO-ZrO₂	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Nov 03 2023 15:27:38) complex	N/A	DFT	-	-1986.99348194; eV
	5-Feb-2024	/Adsorptions/m-ZrO₂ vdW-H₂-ZrO₂	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Nov 03 2023 15:27:38) complex	N/A	DFT	-	-1961.71801604; eV
	5-Feb-2024	/Adsorptions/m-ZrO₂ vdW-CO₂-ZrO₂	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Nov 03 2023 15:27:38) complex	N/A	DFT	-	-1978.94451680; eV
	5-Feb-2024	/Adsorptions/m-ZrO₂ vdW-surf-ZrO₂	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Nov 03 2023 15:27:38) complex	N/A	DFT	-	-1955.13717060; eV
	5-Feb-2024	/Adsorptions/m-ZrO₂ U-CO₂-ZrO₂	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Nov 03 2023 15:27:38) complex	N/A	DFT	-	-1697.53194964; eV
	23-Jul-2025	/TiO2(110)/Amines/Trimethylamine/hollow_M5c-Oip config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1151.22315356; eV
	14-Jun-2024	/Coadsorption Cu100-OH_B-OH_B-OH_B-1	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	14-Jun-2024	/Coadsorption Cu100-OH_B-OH_H-2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	4-Jul-2024	SP_B5c	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) LANL2DZ GENECP	-2859.9896541; Eh
	25-Jun-2024	/Intermediates/Pd/100 C4H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-303.49394506; eV

Results 54861-54870 of 104126 (Search time: 0.032 seconds).