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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/3_Ti_vac/Ru/NoH/co2rr/H3CO H3CO	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-538.47000232; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/CH_2 CH_2	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-524.30227977; eV
	26-Feb-2024	ch3h2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-40.8689279205; Eh
	27-Jun-2022	arene	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-882.3157067; Eh
	27-Jun-2022	acoh	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-229.1905467; Eh
	27-Jun-2022	I3	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1445.9747354; Eh
	27-Jun-2022	pd3-aco6	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1754.3444726; Eh
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/H3CO/H2COH H2COH	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-539.10519012; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/C_2 C_2	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-517.76996608; eV
	27-Jun-2022	aco	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-228.7083556; Eh

Results 11261-11270 of 12948 (Search time: 0.008 seconds).