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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/PBE/PMo P01Mo12O40-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.34973335; Eh
	25-Jun-2024	/Intermediates/Ni/100 C3H9N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-316.05934265; eV
	25-Jun-2024	/Intermediates/Ni/100 C3H7N_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-308.10159254; eV
	25-Jun-2024	/Intermediates/Ni/100 C3H9N_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-315.36975928; eV
	18-Jun-2024	/Transition_states/Ru/0001 2321-2312+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	25-Jun-2024	/Intermediates/Cd/0001 C_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	22-Apr-2024	/MASnCl3/pseudo-cubic/PBEsol HSE06-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-65.67153330; eV
	22-Apr-2024	/MASnCl3/triclinic/PBEsol SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-112.26862565; eV
	26-Aug-2024	geom182_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0206751; Eh
	6-Sep-2024	/PBE/PMo P01Mo09O34-3H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.29463838; Eh

Results 73421-73430 of 104128 (Search time: 0.042 seconds).