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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/noDisp/complexes sin-pcl3wco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2355.9082076; Eh
9-Nov-2018	/noDisp/complexes sin-pcl3znch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1988.7852126; Eh
8-May-2019	/MnN4-H2O MnN4-H2O-CO2	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-689.31358745; eV
23-Aug-2018	/slabs/islanding/ni5p4 2_12_89	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-842.44418207; eV
7-Feb-2018	/BP_Opt/PrLu_NoLigands/Exp Exp	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP; TZ2P	-
7-Feb-2018	/B3LYP/PrGd/Exp/Mod_Conv Mod_Conv	González Fabra, Joan	ADF; 2017	Single point	DFT	TZP	-
7-Feb-2018	/SpinOrbit/PrLu_NoLigands/Exp Exp	González Fabra, Joan	ADF; 2017	Single point	DFT	TZP	-
7-Feb-2018	/BP_Opt/PrLu/Exp Exp	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZ2P; TZP	-
7-Feb-2018	/BP_Opt/PrLu/Inv Inv	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP; TZ2P	-
7-Feb-2018	/BP_Opt/PrGd/Exp Exp	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP	-

Results 13031-13040 of 103806 (Search time: 0.009 seconds).