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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	15_Int6-C_R_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-5980.42042505; Eh
	28-Apr-2023	35_TS34ii-A_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDD GEN	-6284.73313747; Eh
	28-Apr-2023	13_Int5-C_R_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	6-31G(D,P) SDD GEN	-5980.39388096; Eh
	31-Jul-2023	/M_P_SACs/M_tr_C4P1_C5P0/Au_tr_C4P1_C5P0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-651.42829327; eV
	31-Jul-2023	/M_P_SACs/M_tr_C4P1_C5P0/Cd_tr_C4P1_C5P0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-648.69435700; eV
	31-Jul-2023	/M_P_SACs/M_tr_C4P1_C5P0/Co_tr_C4P1_C5P0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-653.81637039; eV
	31-Jul-2023	/M_P_SACs/M_tr_C4P1_C5P0/Cd_tr_C4P1_C5P0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-648.69435700; eV
	1-May-2023	/Slab-models r-TiO₂(110)	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1941.10641784; eV
	26-Mar-2024	SP_L2TSA4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2181.2480583; Eh
	31-Jul-2023	/M_P_SACs/M_sq_C4P2_C5P1/Co_sq_C4P2_C5P1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-619.09749025; eV

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