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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2021	i222101+i111101-i333101+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-182.49726464; eV
	29-Jul-2021	i222101+i111102-i333104+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-181.26186131; eV
	27-Jul-2021	Nb9O27_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-12.72478786; Eh
	27-Jul-2021	Nb05O14_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-6.50709790; Eh
	18-Feb-2021	/CarbonTetraChloride TS_Py_Addition	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.485773689; Eh
	18-Feb-2021	/Acetonitrile TS_Py_Addition	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.495515756; Eh
	18-Feb-2021	/Acetonitrile Peroxyformate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-422.136443988; Eh
	18-Feb-2021	/Benzene Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.533898698; Eh
	29-Jul-2021	i221105+i131102-i352113+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-182.32204572; eV
	29-Jul-2021	i221105+i130101-i351109+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-175.00279776; eV

Results 57191-57200 of 104126 (Search time: 0.033 seconds).