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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	-	-	-917.02184208; eV
	18-May-2017	transition	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-915.44135236; eV
	18-May-2017	transition	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	-	-	-911.39321436; eV
	18-May-2017	transition	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	-	-	-912.60976641; eV
	8-May-2017	Ru-1-08	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-363.97735931; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC2 Dissociated_TDA_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-1656.26361052; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC2 Dissociated_TDA_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1209.01408155; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1292.75954584; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC2 Adsorbed_TDA_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1293.31739839; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1208.16560977; eV

Results 3211-3220 of 104079 (Search time: 0.005 seconds).