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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_trimer2_3560	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2224.25842072; eV
	16-May-2018	ADS_b1_alpha-ol	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	PBE	-	-2076.56011054; eV
	16-May-2018	ADS_a6_gamma-ol	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	PBE	-	-2063.55402786; eV
	8-May-2017	Pt-2-20	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-319.18514950; eV
	8-May-2017	Pd-4-34	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-276.41035657; eV
	8-Nov-2018	/water/complexes aq-pcl3aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-3238.4318928; Eh
	8-Nov-2018	/water/complexes aq-oZrCl5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2424.1324401; Eh
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_3_4_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-931.86398507; eV
	8-May-2017	Ru-6-18	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-338.03752860; eV
	8-Nov-2018	/water/complexes aq-pcl3fecl3-bai_new2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-3226.8904387; Eh

Results 22871-22880 of 104508 (Search time: 0.023 seconds).