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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2021	i221105+i100101-i321109+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-163.49364084; eV
	29-Jul-2021	i221105+i130101-i351204+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-174.68010391; eV
	29-Jul-2021	i221104+i120101-i341207+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-166.62869306; eV
	18-Feb-2021	/BenzylAlcohol Reactive_Complex	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.406064381; Eh
	18-Feb-2021	/BenzylAlcohol Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.260646244; Eh
	26-Aug-2024	geom135_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5250465; Eh
	29-Jul-2021	i221104+i120101-i34110a+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-170.34280083; eV
	29-Jul-2021	i221104+i131102-i352112+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-180.60857218; eV
	27-Jul-2021	Nb16O49_7H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-23.15558296; Eh
	27-Jul-2021	Nb16O49_8H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-23.17226446; Eh

Results 57201-57210 of 104126 (Search time: 0.039 seconds).