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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jul-2022	/benchmark-solvation Cu(711)-1x4-CuOH-1-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-248.18545141; eV
	17-Jul-2022	/benchmark-solvation Cu(111)-3x3-CuCO-3-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-186.10991059; eV
	17-Jul-2022	/benchmark-solvation Cu(111)-3x3-CuCO-1-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-157.37040042; eV
	20-Mar-2024	TS2WW	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-712.5538898; Eh
	31-Jul-2023	/M_N_SACs/M_tr_C5N2/Zn_tr_C5N2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-652.76005597; eV
	31-Jul-2023	/M_N_SACs/M_tr_C5X0/Rh_tr_C5X0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-659.45714064; eV
	17-Feb-2023	/M_P_din4_x2_c3_d/Fe_P_din4_x2_c3_d rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-612.82868368; eV
	17-Feb-2023	/M_P_din4_x2_c3_d/Cu_P_din4_x2_c3_d rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.81545636; eV
	17-Feb-2023	/M_P_din4_x2_c3_d/Au_P_din4_x2_c3_d rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-601.66284707; eV
	6-Sep-2024	/BP86/V H2O	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-

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