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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-May-2025	8_m06	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	GENECP	-2991.5110817; Eh
	20-May-2025	8_bmk	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	GENECP	-2988.9606563; Eh
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O14/Co/hollowti hollowti	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-548.72238614; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O14/Pd/topo topo	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-546.27357009; eV
	15-Sep-2026	re-bpy-co3-cl-1e_eq	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	b3lyp	LANL2DZ CC-PVDZ GEN	-1375.173552; Eh
	15-Sep-2026	bi_rad_noneq	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	b3lyp	CC-PVDZ GEN	-690.1699997; Eh
	15-Sep-2026	bi_cat_noneq	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	b3lyp	CC-PVDZ GEN	-690.0771704; Eh
	15-Sep-2026	alkene_eq	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	b3lyp	CC-PVDZ GEN	-795.9048404; Eh
	15-Sep-2026	bi_cat	Apaloo-Messan, Edmond	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	b3lyp	CC-PVDZ GEN	-690.116303035; Eh
	15-Sep-2026	bi_cat_eq	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	b3lyp	CC-PVDZ GEN	-690.116303; Eh

Results 11911-11920 of 12948 (Search time: 0.01 seconds).