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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-May-2016	/free_fullerene_optimisations C60	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-19.36451413; Eh
	10-May-2016	/free_fullerene_optimisations C90	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-29.29924609; Eh
	10-May-2016	/empty_capsules_single_point C90_ABSA	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
	30-Jun-2020	i222101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-163.36329577; eV
	30-Jun-2020	i222103	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-163.47660440; eV
	30-Jun-2020	i221104	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-157.31774784; eV
	30-Jun-2020	i230101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-154.34446487; eV
	17-Jul-2019	Post-TS2-adduct-mono	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-311G* GEN*	-2017.82202830; Eh
	24-Jan-2020	/opt_freq/Ru/CH3Br top2	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-316.15325517; eV
	15-Mar-2021	/water_oxidation_intermediates/001/pristine 4a	Nikačević, Pavle	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-1106.89119767; eV

Results 701-710 of 98587 (Search time: 0.007 seconds).