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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Sep-2019	screen_Au-h-rol1_din2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1994.59913112; eV
	18-Sep-2019	screen_Au-h-rol3	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1982.47620269; eV
	18-Sep-2019	screen_Au-gra	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2005.44602501; eV
	2-Aug-2018	MDsnap_trimer2_780	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2224.73191924; eV
	1-Dec-2017	/NMR_IR/IR/wB97xD/Product/BP86 BP86	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-457.083650403; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/HCarb HCarb	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-2027.46121012; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp_PCM Water	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-76.4410790803; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/HCarb2 HCarb2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-2027.46112978; Eh
	11-May-2018	/metastable1h2o_with_cesium NB10_Cs_C2_CDOWN_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2874.33229960; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/CarbH_Eq/Restart Restart	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.89122380; Eh

Results 21071-21080 of 104510 (Search time: 0.014 seconds).