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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Jun-2022	/Oxazolidinone_oxidation_intermediates Int2	Nikačević, Pavle	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-145.28122795; eV
	13-Jun-2022	/Oxazolidinone_oxidation_intermediates Int3	Nikačević, Pavle	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-150.16032507; eV
	13-Jun-2022	/Oxazolidinone_oxidation_intermediates Oxazolidinone_HSE06	Nikačević, Pavle	vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex	Single point	DFT	-	-165.53801046; eV
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-2CuCO3-2-E-p03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-425.07144608; eV
	6-Sep-2024	/BP86/W W12O40-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/BP86/W W12O42-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	13-Oct-2025	/Co/100/adsorption/H_ opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-483.70630429; eV
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-Cu2CO-E-n03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-396.29418165; eV
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-Cu2CO-E-n02	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-395.96238149; eV
	26-Mar-2024	TSA6exo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-31G SDD GENECP*	-1522.10506205; Eh

Results 28991-29000 of 101953 (Search time: 0.02 seconds).