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Item hits:

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_C5P0/Ag_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	-	-650.87374332; eV
	31-Jul-2023	/M_P_SACs/M_tr_C4P1_C5P0/Ag_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	-	-649.70557469; eV
	28-Apr-2023	36_Int4ii-A_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-6284.73605515; Eh
	28-Apr-2023	30_Int4i-C_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-6284.74721611; Eh
	28-Apr-2023	27_Int2i-C_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-6284.76098909; Eh
	28-Apr-2023	25_IntIi-C_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-6284.74913882; Eh
	1-May-2023	/Energy-profiles/r-TiO₂-1vac r-DFF_2OH	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-2029.83655347; eV
	28-Apr-2023	26_TS12i-C_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDD GEN	-6284.70343831; Eh
	1-May-2023	/Energy-profiles/r-TiO₂-prist r-MF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-2031.55124574; eV
	29-Jan-2024	V_Int5_Lig	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-

Results 30111-30120 of 101953 (Search time: 0.018 seconds).