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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-ohincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-998.253861; Eh
	8-Nov-2018	/water/complexes aq-oincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-997.7724055; Eh
	8-Nov-2018	/water/complexes aq-orhh2o5_new2_fix2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-567.7906779; Eh
	8-May-2017	Ru-3-36	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-356.15734320; eV
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h2+2h	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-933.82955564; eV
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_2_3_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-932.15636189; eV
	2-Aug-2018	MDsnap_trimer2_3680	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.39070375; eV
	16-May-2018	ADS_a6_hex	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	PBE	-	-2073.76543495; eV
	11-Feb-2016	Pd2	García, Rodrigo	vasp; 5.2.12; 11Nov11 complex	Ab-Initio Molecular Dynamics	-	-	-1072.241146; eV
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_4_5_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-939.04255716; eV

Results 22521-22530 of 104508 (Search time: 0.013 seconds).