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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_C5P3/Fe_tr_C5P3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-646.35003329; eV
	31-Jul-2023	/M_P_SACs/M_tr_C5P3/Ni_tr_C5P3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-643.73477755; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4X0/Ni_tr_C4X0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-633.92816472; eV
	19-Mar-2026	/VMo V01Mo09O34-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.40098387; Eh
	26-Mar-2024	SP_TSA3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1213.8457828; Eh
	26-Mar-2024	SP_TSA2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1213.8332286; Eh
	26-Mar-2024	SP_TSA4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.3768615; Eh
	27-Mar-2023	P_Int1	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4777.10356530; Eh
	27-Mar-2023	Q	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-6138.11473404; Eh
	27-Mar-2023	P	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4347.45168055; Eh

Results 49071-49080 of 104124 (Search time: 0.028 seconds).