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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes omesnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-238.273759815; Eh
	9-Nov-2018	/vacuum/complexes ohpdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-546.969404530; Eh
	13-Apr-2021	4O-doped-Ni(100)-3x3-OCCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-420.47198754; eV
	9-Nov-2018	/vacuum/complexes xefecl3-bai_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g; sdd*	-1520.33857139; Eh
	9-Nov-2018	/vacuum/complexes xeyh2o5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-435.138668884; Eh
	9-Nov-2018	/vacuum/complexes sih3-k_new	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-319.603266411; Eh
	9-Nov-2018	/vacuum/complexes ofenozrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-622.479526712; Eh
	9-Nov-2018	/vacuum/complexes omeagnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-488.371858144; Eh
	9-Nov-2018	/vacuum/complexes shnipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2492.90503472; Eh
	9-Nov-2018	/noDisp/ligands sin-nhcb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-226.179735; Eh

Results 21621-21630 of 103542 (Search time: 0.012 seconds).