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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Oct-2018	Ni14	Chuong Nguyën, Huu	QuantumEspresso;	Single point	pbe	Ultrasoft	-201777.761030; eV
	12-Feb-2019	sa-OsCo-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-522.02609124; eV
	9-Nov-2018	/noDisp/metal_frag sin-FeCO4b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-577.2927568; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3tame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-625.9000473; Eh
	9-Nov-2018	/noDisp/metal_frag sin-FeCO4b3lyp_test_singlet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-577.2758407; Eh
	9-Nov-2018	/noDisp/metal_frag sin-wco5b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-633.8724447; Eh
	9-Nov-2018	/noDisp/complexes sin-xesnme3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-138.4006032; Eh
	9-Nov-2018	/water/ligands aq-fb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-99.9941265; Eh
	9-Nov-2018	/water/ligands aq-ib3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-11.6123629; Eh
	8-May-2019	/CuN4 CuN4-clean	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-646.36454420; eV

Results 23141-23150 of 104471 (Search time: 0.016 seconds).