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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	XPS-4T-ox-O-1s-492	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2055.53930065; eV
	5-May-2020	XPS-4T-ox-O-1s-495	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2056.00213216; eV
	5-May-2020	XPS-4T-ox-O-1s-497	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2055.74859241; eV
	5-May-2020	XPS-4T-ox-O-1s-494	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2054.90110539; eV
	25-Aug-2020	/Ni_dppf_alkyl/TS_3c_Nidppf_PhCH2CH2Cl G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-5538.3517486; Eh
	24-Jan-2020	/opt_freq/Ru/CH3 fcc2	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-314.21027262; eV
	24-Jan-2020	/opt_freq/Rh/CHBr fcc	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-240.92680146; eV
	18-Sep-2020	CO2	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	DFT	-	-22.95300574; eV
	5-May-2020	XPS-6L-ox-O-1s-477	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2039.86384741; eV
	5-May-2020	XPS-6L-ox-O-1s-473	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2038.84722130; eV

Results 15821-15830 of 103542 (Search time: 0.011 seconds).