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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Aug-2018	/ni3p1_ni2p/ts_calculation ts_4_5_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-675.21331732; eV
	23-Aug-2018	/ni3p1_ni2p/ts_calculation ts_5_6_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-675.15097723; eV
	23-Aug-2018	/ni3p1_ni2p/ts_calculation ts_4_5_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-675.25342002; eV
	23-Aug-2018	/ni3p1_ni2p/ts_calculation ts_3_4	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-667.51837383; eV
	1-Oct-2019	/Relax Relaxation	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-231.10663243; eV
	9-Nov-2018	/noDisp/complexes sin-scnmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1755.7114999; Eh
	9-Nov-2018	/noDisp/complexes sin-scnticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1930.181236; Eh
	9-Nov-2018	/noDisp/complexes sin-shalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-2022.1744643; Eh
	9-Nov-2018	/noDisp/complexes sin-hepdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-817.5173218; Eh
	9-Nov-2018	/noDisp/complexes sin-hemosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1267.2441008; Eh

Results 22601-22610 of 103529 (Search time: 0.015 seconds).