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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2023	/M_P_SACs/M_tr_C4P1_C5P1/Ru_tr_C4P1_C5P1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-650.52639833; eV
	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_Int2_D	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	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
	1-May-2023	/Energy-profiles/r-TiO₂-prist r-DFF_OH	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-2038.79613369; 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
	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
	1-May-2023	/Energy-profiles/r-TiO₂-H₂ r-2OH	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1949.50705642; eV

Results 49181-49190 of 104124 (Search time: 0.031 seconds).