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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom60_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1359292; Eh
	26-Aug-2024	geom2_nox_w8_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-935.3574961; Eh
	25-Jun-2024	/Intermediates/Au/100 C3H7N_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-208.50743557; eV
	6-Sep-2024	/PBE/Ta Ta09O27-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.85272739; Eh
	25-Jun-2024	/Intermediates/Au/100 C2H7N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-200.20230088; eV
	25-Apr-2024	/Ag/100/no_cation/CO sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-199.40742671; eV
	25-Apr-2024	/Ag/100/no_cation/slab sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-184.27343492; eV
	23-Jul-2025	/TiO2(110)/Imines/Ethanimine/hollow_M5c-Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1127.22775285; eV
	25-Jun-2024	/Intermediates/Au/100 C4H10O_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-227.19909789; eV
	18-Jun-2024	/Transition_states/Ru/0001 2412-2312	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-

Results 75851-75860 of 104126 (Search time: 0.046 seconds).