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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2024	TSF3a-chair	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) SDD GENECP	-1090.05828904; Eh
	29-Jul-2024	TSF3a-boat	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) SDD GENECP	-1090.04458566; Eh
	31-May-2024	/VP-adsorption VP-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2009.46572467; eV
	31-May-2024	/VP-adsorption VP-Pd₁-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/M06L/V V02O07-1H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/Mo H5O2	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	31-May-2024	/H-adsorption H-Pd₂-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	31-May-2024	/H-adsorption H-Pd₁-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	10-Sep-2024	Pt_NH3_2_keto3S_acet_carbon	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1992.66345213; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N1_C5N1_s/Ru_sq_C4N1_C5N1_s rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-628.23624002; eV

Results 2581-2590 of 100175 (Search time: 0.005 seconds).