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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 P01Mo09O34-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.27663160; Eh
	25-Jun-2024	/Intermediates/Ni/100 C2H5N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-291.74050080; eV
	25-Jun-2024	/Intermediates/Ag/100 C6H6S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-203.35365210; eV
	25-Jun-2024	/Intermediates/Ag/100 C5H5N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-194.46464392; eV
	25-Jun-2024	/Intermediates/Au/100 H2S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	22-Apr-2024	/MASnBr3/orthorhombic/PBE HSE06-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-126.41404241; eV
	22-Apr-2024	/MASnBr3/pseudo-cubic/PBEsol Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-54.59988787; eV
	26-Aug-2024	geom112_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7814734; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H10_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-319.85890521; eV
	25-Jun-2024	/Intermediates/Ag/100 C4H4O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-179.63397039; eV

Results 74571-74580 of 104126 (Search time: 0.045 seconds).