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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2024	nch_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-93.4553281611; Eh
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O14/Cu/topo topo	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-543.48189822; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/O14/Cu/hollowti hollowti	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-544.65755255; eV
	26-Feb-2024	aupme3ch3	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-636.913050861; Eh
	26-Feb-2024	sime_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-409.375412432; Eh
	26-Feb-2024	s2-_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-398.435149932; Eh
	26-Feb-2024	pdph32_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G SDD*	-2201.03341708; Eh
	23-Jul-2026	24-c2N	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	AsymmetricI	6-31G GENECP*	-1649.43016446; Eh
	2-May-2024	TX-triplet	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	GEN	-973.652788535; Eh
	2-May-2024	subs1-E	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Structure	RB3LYP	GEN	-795.904840383; Eh

Results 11311-11320 of 12948 (Search time: 0.009 seconds).