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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	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-316.20905193; eV
	8-May-2017	Ru-35314	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-383.83575539; eV
	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
	8-Nov-2018	/water/complexes aq-scnaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2007.6692534; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/CarbH_Ax CarbH_Ax	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.88210719; Eh
	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
	8-May-2017	Ru-36309	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-387.27726290; eV
	1-Dec-2017	/NMR_IR/IR/BP86/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-76.4548910187; Eh
	8-May-2017	Ru-36304	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-387.39285818; eV

Results 21101-21110 of 104508 (Search time: 0.012 seconds).