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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-May-2017	transition	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Frequencies	-	-	-915.51282380; eV
	18-May-2017	transition	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Frequencies	-	-	-917.87803918; eV
	18-May-2017	transition	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	-	-	-911.98827126; eV
	8-Nov-2018	/water/complexes aq-sime3hgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-585.9516505; Eh
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC2 TDAdiss+DMC_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1332.08030731; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC2 TDAdiss+DMC_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1248.71601651; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC2 TDAdiss+DMC_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1696.30200426; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Improved Dimer Method	DFT	-	-1656.22837727; eV
	28-Nov-2017	ss-RuIr-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-425.62222680; eV
	18-May-2017	transition	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Frequencies	-	-	-913.33717279; eV

Results 3221-3230 of 104079 (Search time: 0.005 seconds).