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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	sa-PtCu-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-286.83663235; eV
	12-Feb-2019	sa-PtAg-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-285.59641024; eV
	8-Nov-2018	/water/complexes aq-nhcticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1665.227273; Eh
	15-Oct-2018	b_TD	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UCAM-B3LYP; TD-FC	6-31+g(d)	-1399.63366634; Eh
	15-Oct-2018	b_4	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1400.47503621; Eh
	4-Mar-2020	/singlet_triplet_mechanism/1_u2o4_2py 1_u2o4_2py	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
	19-Sep-2018	/1_electron/2_H+/Mo2O2S8H2 BC6	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-3.03404205; Eh
	30-Jun-2020	i331104	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-169.76530155; eV
	8-Nov-2018	/water/complexes aq-nhcwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-860.1741016; Eh
	15-Oct-2018	b_2-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1400.24064451; Eh

Results 13631-13640 of 103542 (Search time: 0.009 seconds).