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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_S_SACs/M_sq_C4S1_C5S0/Cu_sq_C4S1_C5S0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-619.24764157; eV
	31-Jul-2023	/M_S_SACs/M_tr_C4S2/Co_tr_C4S2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-626.97973624; eV
	31-Jul-2023	/M_S_SACs/M_tr_C4S2/Co_tr_C4S2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-625.94269874; eV
	31-Jul-2023	/M_S_SACs/M_tr_C4S2/Cd_tr_C4S2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-621.06486951; eV
	28-Aug-2024	SP_c60hcn	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-2379.3499185; Eh
	29-Jul-2024	TSE2_SM7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) SDD GENECP	-870.688062756; Eh
	11-Sep-2024	VIf	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	SDD 6-31G(D,P) GENECP	-1587.90146007; Eh
	11-Sep-2024	Vf	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	SDD 6-31G(D,P) GENECP	-1587.90208016; Eh
	31-Jul-2023	/M_P_SACs/M_tr_C5P2/Ni_tr_C5P2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-648.29019052; eV
	31-Jul-2023	/M_P_SACs/M_tr_C5P3/Cu_tr_C5P3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-641.85496511; eV

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