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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Nov-2022	/S_din6_as_c2_23 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-598.49366040; eV
	23-Nov-2022	/S_din6_as_c2_16 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-599.50596454; eV
	4-Sep-2023	m06lSP_TSQ1-7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06L	6-311+G(D,P) SDD GENECP	-1139.9567527; Eh
	31-Jul-2023	/M_S_SACs/M_tr_C4S0_C5S1/Ni_tr_C4S0_C5S1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-651.30302941; eV
	31-Jul-2023	/M_S_SACs/M_tr_C4S0_C5S1/Ni_tr_C4S0_C5S1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-650.31085121; eV
	23-Nov-2022	/S_din6_as_c1_1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-594.30861929; eV
	23-Nov-2022	/S_din4_x2_c4_f rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-606.77032424; eV
	23-Nov-2022	/S_din4_x2_c3_c rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-600.73017416; eV
	23-Nov-2022	/S_din6_as_c1_2 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-594.21263613; eV
	23-Nov-2022	/S_din4_x2_c5_b dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-610.43259863; eV

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