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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-bpinhgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-430.6726097; Eh
	2-Aug-2018	MDsnap_trimer1_720	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.19405831; eV
	2-Aug-2018	MDsnap_trimer1_700	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.31949589; eV
	6-Aug-2020	/workfunctions Rh	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-250.32032068; eV
	4-Mar-2020	/TD_DFT/dimer_2pyr dimer_2pyr	Petrus, Enric	ADF; 2019	Single point	SAOP	TZP	-
	4-Mar-2020	/TD_DFT/peroxo peroxo	Petrus, Enric	ADF; 2019	Single point	SAOP	TZP	-
	23-Jul-2018	/Surfaces Pd111-1H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-242.12015763; eV
	23-Jul-2018	/Molecules isobutene	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-65.51497226; eV
	8-Nov-2018	/water/complexes aq-bpinincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1176.4290852; Eh
	8-Nov-2018	/water/complexes aq-braucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1530.0276516; Eh

Results 12561-12570 of 104079 (Search time: 0.01 seconds).