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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/Ni/hollowti hollowti	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-580.09254855; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O_covered/Ni/NoH NoH	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-578.60947815; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O_covered/Ni/O O	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-580.48138559; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O_covered/Ni/hollowm hollowm	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-580.66117037; eV
	20-May-2025	TS8-9_wb97xd	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-2992.2466059; Eh
	20-May-2025	TS8-9_m062x	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	GENECP	-2991.5327829; Eh
	20-May-2025	2	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-361.780529937; Eh
	20-May-2025	E2	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-965.200229591; Eh
	20-May-2025	E3	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-828.618887273; Eh
	20-May-2025	E2_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1579.9164962; Eh

Results 12351-12360 of 12948 (Search time: 0.009 seconds).