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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Apr-2019	/DMC_selective_dissociation Adsorbed_DMC_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-797.45721170; eV
	9-May-2017	/VCM_chlorination/18 final	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-913.12724660; eV
	9-May-2017	/C2H4_oxidation/5 initial	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-917.53059544; eV
	9-May-2017	/VCM_oxidation/22 final	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-917.93468327; eV
	18-May-2017	transition	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-915.68761821; eV
	18-May-2017	transition	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-915.40155707; eV
	18-May-2017	transition	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	-	-	-911.57045292; eV
	1-Dec-2017	/Racemization/From6RingTo5/No_Cat/Before Before	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-456.933533856; Eh
	8-May-2017	Ru-4-07	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	-	-	-359.75709108; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC2 Adsorbed_TDA_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-1656.60090501; eV

Results 3181-3190 of 104079 (Search time: 0.005 seconds).