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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-May-2018	/1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Toluene_373K T1_H2SiPh2	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-1559.44236637; Eh
	2-Aug-2018	MDsnap_trimer1_4880	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.57590835; eV
	14-Jul-2015	P4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-197.623041714; Eh
	14-Jul-2015	P1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-79.7699232147; Eh
	14-Jul-2015	P7	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-236.910069934; Eh
	1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Zoom/Frozen_OH Frozen_OH	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2220.10313125; Eh
	1-Dec-2017	/Extra_Calculations/Epoxide_Isomerization/Alk_Isom/Zoom/Zoom/Guess_TS_FAIL Guess_TS_FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-1837.90139908; Eh
	1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/From_Back/Scan/Zoom1 Zoom1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2220.02228071; Eh
	1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2 Scan2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2220.10322495; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M06/Reactants/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	-	-76.4160181986; Eh

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