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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_trimer2_2120	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.27822607; eV
	29-Feb-2016	Cl-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	-	-15.1389866070; Eh
	17-Oct-2017	/Adsorption/ni/3x3/h2o h2o	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-202.75800862; eV
	17-Oct-2017	/Adsorption/ni/3x3/o b	Li, Qiang	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-200.29353309; eV
	8-May-2017	Ru-3-01	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-362.98565356; eV
	26-Oct-2017	/THF TS-4-5-I_T-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1796.02982302; Eh
	23-Aug-2018	/solvation//solvation solv methyl_but_ol+4h	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-97.23595157; eV
	28-Nov-2017	ol-RuIr-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-454.71026180; eV
	29-Feb-2016	LO-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-465.706702818; Eh
	22-Jul-2018	/ADF/ADF_P303/UO2_OH_NO3_H2O UO2_OH_NO3_H2O	Petrus, Enric	ADF; 2016	Single point TS	DFT	TZP	-

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