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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/Nb Nb08O25-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-11.77938308; Eh
	9-Nov-2018	/vacuum/complexes nh2feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-633.328929140; Eh
	12-Apr-2021	/UO2(O2)3 K-Rb	Bo, Carles	ADF; 2010; 01	Geometry optimization	BP86	TZP; DZP	-1483.46076060; eV
	9-Nov-2018	/noDisp/complexes sin-nchfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1598.224315; Eh
	9-Nov-2018	/noDisp/complexes sin-iniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-525.6268156; Eh
	23-Aug-2018	/solvation//solvation solv c2h4	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-32.04722257; eV
	9-Nov-2018	/noDisp/complexes sin-nchniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-607.5353651; Eh
	9-Nov-2018	/water//water complexes aq-h2oniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-590.5271726; Eh
	9-Nov-2018	/water//water complexes aq-h2pdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-472.2828361; Eh
	23-Aug-2018	/slabs/islanding/ni3p1 4_81_72	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-633.86395657; eV

Results 27531-27540 of 104510 (Search time: 0.015 seconds).