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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/noDisp/complexes sin-scnZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2839.5523578; Eh
	9-Nov-2018	/noDisp/complexes sin-scnoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-807.0331448; Eh
	9-Nov-2018	/noDisp/complexes sin-sauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-877.2067725; Eh
	9-Nov-2018	/water//water complexes aq-brwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-647.5070947; Eh
	9-Nov-2018	/noDisp/complexes sin-henbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-283.6137245; Eh
	23-Aug-2018	/ni3p1_ni2p/ts_calculation chch2+h	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-667.93200749; eV
	23-Aug-2018	/ni3p1_ni2p/ts_calculation ts_2_3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-666.35784777; eV
	8-May-2019	/CuN4 CuN4-CO	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-661.27120065; eV
	23-Aug-2018	/ni111/ch3 1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-208.42488751; eV
	4-Jan-2022	/Isomerization/opt/Single_Points A_Z_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2755.4059924; Eh

Results 21191-21200 of 103542 (Search time: 0.013 seconds).