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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/NMR_IR/NMR/BP86/OMe/Glycidol_Me/Glycidol_2 Glycidol_2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-307.740024252; Eh
	1-Dec-2017	/NMR_IR/NMR/BP86/OMe/Glycidol_Me/Glycidol_3/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	-	-307.742373390; Eh
	23-Jul-2018	/Isobutene/Ni/111/9H C4H9T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-347.27237559; eV
	18-Sep-2019	screen_PtCl-din4	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1990.82768615; eV
	8-May-2017	Ru-34210	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-373.26254653; eV
	9-Nov-2018	/vacuum/complexes omefecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1159.56288030; Eh
	18-Sep-2019	screen_PtCl-h-rol1_din2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2000.87819822; eV
	18-Sep-2019	screen_PtCl-epo2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2022.36728037; eV
	18-Sep-2019	screen_PtCl-gra	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2011.44915032; eV
	28-May-2022	/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-COCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-372.70336520; eV

Results 21061-21070 of 104510 (Search time: 0.014 seconds).