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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O_covered/Ru/hollowm hollowm	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-586.29442088; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O_covered/Os/NoH NoH	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-585.64508386; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O_covered/Fe/NoH NoH	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-582.47488794; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O_covered/Fe/O_m O_m	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-586.58722144; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O_covered/Os/O_m O_m	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-589.60147762; eV
	20-May-2025	TS7-8_wb97xd	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-2992.2630383; Eh
	20-May-2025	TS8-9_b3lyp	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-2992.94797796; Eh
	20-May-2025	TS8-9_bp86	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	GENECP	-2993.1388597; Eh
	20-May-2025	TS8-9_m06	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	GENECP	-2991.4855543; Eh
	20-May-2025	TS8-9_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-2977.10753003; Eh

Results 12231-12240 of 12948 (Search time: 0.009 seconds).