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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Apr-2023	07_Int4-C_Cu	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-3387.94619062; Eh
	28-Apr-2023	03_Int2i_Ni	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-3200.74466674; Eh
	28-Apr-2023	05_Int3i_Ni	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-3012.14408341; Eh
	28-Apr-2023	04_TS23i_Ni	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D,P) SDD GEN	-3200.73756127; Eh
	26-Mar-2024	SP_L2TSA5exo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2181.2471443; Eh
	26-Mar-2024	SP_L2TSB1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2181.2193822; Eh
	1-May-2023	/Bulks a-TiO₂-bulk	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-98.47253011; eV
	1-May-2023	/Bulks Ru-bulk	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-19.63396922; eV
	26-Mar-2024	SP_L2TSA4iso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2181.2488639; Eh
	31-Jul-2023	/M_P_SACs/M_tr_C4P0_C5P1/Ru_tr_C4P0_C5P1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-652.83816028; eV

Results 28811-28820 of 101953 (Search time: 0.017 seconds).