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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/O15/Cu/hollowti hollowti	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-554.78519898; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O14/Ir/topti topti	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-550.92851467; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O14/Ir/topm topm	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-551.34352902; eV
	15-Sep-2026	re-bpy-co3-cl-1e_noneq	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	b3lyp	LANL2DZ CC-PVDZ GEN	-1375.1376608; Eh
	15-Sep-2026	re-bpy-co3-cl_noneq	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	b3lyp	LANL2DZ CC-PVDZ GEN	-1375.0325982; Eh
	15-Sep-2026	re-bpy-co3-cl-1e	Apaloo-Messan, Edmond	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	b3lyp	LANL2DZ CC-PVDZ GEN	-1375.17355198; Eh
	11-Apr-2025	2c	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-3066.75205726; Eh
	11-Apr-2025	TS2	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVDZ LANL2DZ GEN	-4878.53306831; Eh
	11-Apr-2025	C_first	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-3745.23623229; Eh
	11-Apr-2025	D	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ LANL2DZ GEN	-4878.65152673; Eh

Results 11871-11880 of 12948 (Search time: 0.009 seconds).