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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Dec-2022	/mechanism_and_profile/other B-2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-1241.88521473; Eh
	26-Dec-2022	/mechanism_and_profile/other Nu	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-780.350233525; Eh
	26-Dec-2022	/mechanism_and_profile/other A	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-649.607874270; Eh
	26-Dec-2022	/mechanism_and_profile/other B-2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1242.2763327; Eh
	26-Feb-2024	ch3nhc_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-249.547611411; Eh
	26-Feb-2024	ch3o-_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-115.272468851; Eh
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/H3CO_2 H3CO_2	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-533.63895066; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/CO CO	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-528.23058942; eV
	26-Feb-2024	ch3h2o_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-116.175383196; Eh
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/HCOO_2 HCOO_2	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-537.20628501; eV

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