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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jan-2020	/opt_freq/Pt/C fcc	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-210.21211858; eV
24-Jul-2020	Mo4O13_1H_B3LYP	Petrus, Enric	ADF; 2019	Frequencies	B3LYP	TZP	-
24-Jul-2020	Mo4O13_0H_B3LYP	Petrus, Enric	ADF; 2019	Frequencies	B3LYP	TZP	-
10-Feb-2020	CH4_on_Au_of_PbOdAu3p_111	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-162.71761839; eV
10-Feb-2020	CH3_on_Au_of_PbOdAu3p_111	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-158.04196389; eV
24-Jan-2020	/opt_freq/Ir/CHBr hcp	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-297.63031559; eV
29-Feb-2016	Int1b-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1808.19890579; Eh
29-Feb-2016	Scan-b-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-1997.94129583; Eh
29-Feb-2016	Scan-b-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-1997.94164672; Eh
29-Feb-2016	RCb-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1998.47568106; Eh

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