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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Feb-2025	/Protonations_for_2e_reduced_Mo2O2S2_complex/First_protonations_for_2e_reduced_Mo2O2S2_complex Mo2O2S2-2e-1H(N-H)	Buils, Jordi	AMS; 2021.101; r94406	Frequencies	VWN	-	-412.632441; eV
	25-Jun-2024	/Intermediates/Ir/110 C4H10N2_11	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-689.20088685; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_15/Cd_Fe_N_din6_s_c2_15 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-608.86890673; eV
	1-Jul-2023	Ru-4xN6-pristine-4xN6-7.68_22	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1957.52888967; eV
	1-Jul-2023	Ru-4xN6-pristine-4xN6-7.68_23	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1957.53313629; eV
	23-Nov-2021	CoO-2_90	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-45.98812412; eV
	22-Sep-2023	TBD	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-438.822315124; Eh
	11-Feb-2025	/Protonations_for_2e_reduced_Mo2O2S2_complex/First_protonations_for_2e_reduced_Mo2O2S2_complex Mo2O2S2-2e-1H(Mo-H)	Buils, Jordi	AMS; 2021.101; r94406	Frequencies	VWN	-	-412.498692; eV
	26-Aug-2024	geom12_w5_HLT_B3LYP_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-382.3393157; Eh
	26-Aug-2024	geom77_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4072163; Eh

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