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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/Isobutene/Ni/111/1H C4H9NT+HtoC4H10NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-319.57999899; eV
	23-Jul-2018	/Isobutene/Ni/111/1H C4H9T+H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-319.97979212; eV
	23-Jul-2018	/Isobutene/Ni/111/1H C4H8toC4H9T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-315.68140426; eV
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h6	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-940.91059075; eV
	18-Sep-2019	screen_AuCl-epo2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2019.90883766; eV
	1-Dec-2017	/NMR_IR/IR/wB97xD/HCarb/B3LYP B3LYP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-2027.48159170; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/HCarb/BP86 BP86	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-2027.46121012; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/Product/Gas Gas	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-456.912720066; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-76.4548910187; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/CarbH_Eq CarbH_Eq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-2026.88731326; Eh

Results 4731-4740 of 104124 (Search time: 0.006 seconds).