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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2024	SP_tsc120cn_2c_kcn4_radan_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311+G(D,P)	-
	11-Sep-2024	TS(IIIf-IVf)	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	SDD 6-31G(D,P) GENECP	-1587.85918456; Eh
	11-Sep-2024	TS(IIIf-Vf)	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	SDD 6-31G(D,P) GENECP	-1587.85716765; Eh
	31-Jul-2023	/M_S_SACs/M_sq_C4S0_C5S1/Os_sq_C4S0_C5S1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-624.80117577; eV
	31-Jul-2023	/M_S_SACs/M_sq_C4S0_C5S1/Fe_sq_C4S0_C5S1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-622.89116916; eV
	29-Jul-2024	TSE3a-boat	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) SDD GENECP	-1074.09755206; Eh
	29-Jul-2024	TSE2_SM9	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) SDD GENECP	-1279.37381571; Eh
	31-Jul-2023	/M_P_SACs/M_tr_C5P2/Au_tr_C5P2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-646.70897806; eV
	31-Jul-2023	/M_P_SACs/M_tr_C5P3/Co_tr_C5P3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-645.70543799; eV
	31-Jul-2023	/M_P_SACs/M_tr_C5P3/Ag_tr_C5P3 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-641.60538904; eV

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