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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Mar-2024	SP_L2TSC1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2181.2190666; Eh
	29-Jan-2024	V_TS1_Oxo	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
	1-May-2023	/Energy-profiles/r-TiO₂-prist r-MF-H₂O_OH	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-2046.42577511; eV
	28-Apr-2023	40_Int1_A_kOi_Cu	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-3084.09152815; Eh
	1-May-2023	/Energy-profiles/a-TiO₂-1vac a-HMF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1251.10325824; eV
	1-May-2023	/Energy-profiles/r-TiO₂-H₂ r-TiH_OH	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1948.04182975; eV
	28-Apr-2023	39_Int1_A_Cu	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-3084.09023849; Eh
	28-Apr-2023	38_Int1_kOi_Ni	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-3200.69207905; Eh
	28-Apr-2023	37_Int1_kO_Ni	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-3200.69671624; Eh
	28-Apr-2023	33_Int2ii-A_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-6284.73664580; Eh

Results 29241-29250 of 101953 (Search time: 0.018 seconds).