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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-May-2017	Pd-3-26	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-279.96701026; eV
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h5_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-940.91855700; eV
	2-Aug-2018	MDsnap_trimer2_760	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2224.66877950; eV
	8-May-2017	Pt-2-23	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-325.72638216; eV
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h4+2h	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-941.77881935; eV
	8-May-2017	Cu-2512	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-170.85446699; eV
	8-Nov-2018	/water/complexes aq-saucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1914.9658309; Eh
	29-Feb-2016	Scan2a2-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	-	6-311G*	-1998.40130362; Eh
	29-Feb-2016	Int2a2-cis-nbo	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1998.47172661; Eh
	4-Apr-2023	/CoFeIII IS_Co(III)-OH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.68179809; Eh

Results 20761-20770 of 104510 (Search time: 0.014 seconds).