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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Aug-2018	/slabs/segregation/ni5p4 layer10_P_159_Ni_104	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1281.30653851; eV
	30-Sep-2021	/Water/TS_water ch3seh-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-2455.38327059; Eh
	9-Nov-2018	/water//water complexes aq-bpinptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-873.0421189; Eh
	9-Nov-2018	/water//water complexes aq-brfeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-590.897544; Eh
	9-Nov-2018	/water//water complexes aq-brnbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-294.3874864; Eh
	9-Nov-2018	/water//water complexes aq-brrush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1703.7844311; Eh
	9-Nov-2018	/water//water complexes aq-bpink	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-282.3354509; Eh
	23-Aug-2018	/slabs/segregation/ni5p4 layer8_Ni_93_P_195	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1283.49790512; eV
	23-Aug-2018	/slabs/segregation/ni5p4 layer9_Ni_19_P_196	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1282.53861438; eV
	8-May-2019	/CuN4 CuN4-H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-649.78575397; eV

Results 22641-22650 of 103529 (Search time: 0.014 seconds).