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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes imidazolcro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-538.971896077; Eh
	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
	23-Aug-2018	/slabs/segregation/ni5p4 layer9_Ni_93_P_196	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1282.33068413; eV
	12-Feb-2019	sa-OsFe-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-523.43488556; eV
	26-Aug-2024	geom138_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0168461; Eh
	26-Aug-2024	geom3_w12_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-917.6869431; Eh
	9-Nov-2018	/water//water complexes aq-bpinwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-888.0726028; Eh
	9-Nov-2018	/water/metal_frag aq-nipf33b3lyp_noNe	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2093.9902429; 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 layer10_Ni_93_P_177	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1282.35634024; eV

Results 14411-14420 of 104583 (Search time: 0.01 seconds).