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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/Au/100 CH2O2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-176.95298970; eV
	25-Jun-2024	/Intermediates/Ni/100 C6H6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-324.18898685; eV
	23-Jul-2025	/TiO2(110)/CxHyO2-3/Formic-acid/hollow_M5c-Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1112.26126515; eV
	26-Aug-2024	geom110_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.403122; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H10N2_20	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.51367624; eV
	25-Jun-2024	/Intermediates/Ni/100 C4H10N2_22	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.38586030; eV
	6-Sep-2024	/PBE/PMo P00Mo02O07-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.98114577; Eh
	25-Jun-2024	/Intermediates/Au/100 C4H10S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-225.39244264; eV
	18-Jun-2024	/Transition_states/Ru/0001 2225-2113+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	25-Apr-2024	/Ag/111/Li_3_H2O/CO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-255.29140109; eV

Results 76391-76400 of 104126 (Search time: 0.052 seconds).