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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-May-2016	/full_capsule_optimisations C76_ABSA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-84.24598386; Eh
	2-Aug-2018	MDsnap_dimer1_1760	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2219.10196638; eV
	2-Aug-2018	MDsnap_dimer1_1780	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2218.19067705; eV
	2-Aug-2018	MDsnap_dimer1_1840	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.68652792; eV
	2-Aug-2018	MDsnap_dimer2_4140	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2219.25065452; eV
	2-Aug-2018	MDsnap_dimer1_260	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2219.80402372; eV
	2-Aug-2018	MDsnap_mono_3800	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.71435754; eV
	9-Nov-2018	/vacuum/metal_frag PdPH3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-471.084751307; Eh
	9-Nov-2018	/vacuum/metal_frag cuch3b3lyp_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-237.249442909; Eh
	9-Nov-2018	/vacuum/ligands pf3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-640.984115793; Eh

Results 24311-24320 of 103440 (Search time: 0.017 seconds).