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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ag/100 CH3NO2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-165.51851026; eV
	25-Jun-2024	/Intermediates/Ni/100 C3H9N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-315.96958339; eV
	22-Apr-2024	/FASnI3/tetragonal-1/PBE HSE06-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-135.27370369; eV
	22-Apr-2024	/FASnI3/tetragonal-2/PBE Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-226.83585224; eV
	22-Apr-2024	/FASnI3/tetragonal-2/PBE SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-228.60642362; eV
	22-Apr-2024	/FASnI3/tetragonal-1/PBE SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-114.28592379; eV
	26-Aug-2024	geom63_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5270715; Eh
	6-Sep-2024	/PBE/PMo P01Mo12O40-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.28846235; Eh
	18-Jun-2024	/Transition_states/Ru/0001 2215-1212+1001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Ru/0001 2325-2225	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-

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