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Item hits:

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/Pt/O_m O_m	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-583.41276512; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O_covered/Pt/O O	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-580.71502963; eV
	20-May-2025	3	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-354.797518062; Eh
	20-May-2025	3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-565.9114694; Eh
	20-May-2025	2_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-765.4384409; Eh
	20-May-2025	2_wb97xd_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-2922.5765966; Eh
	20-May-2025	3_b3lyp_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-565.908879557; Eh
	20-May-2025	2_m062x_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	GENECP	-2922.5219276; Eh
	20-May-2025	2_m06_hf_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06HF	GENECP	-2922.787061; Eh
	20-May-2025	2_m06_L_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06L	GENECP	-2922.4941434; Eh

Results 12461-12470 of 12948 (Search time: 0.008 seconds).