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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Sep-2019	1_ads-b-7	Mates Torres, Eric	vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex	Geometry optimization	DFT	-	-291.28341439; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/4_H CH2NH2_regen	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-186.15810266; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/5_H CH2NH3_regen	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-189.41900458; eV
	25-Feb-2021	/Adsorption/CN/C/CN- bridge	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-70.09127048; eV
	25-Feb-2021	/Adsorption/CN/C fcc	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-68.80577100; eV
	25-Feb-2021	/Adsorption/CN/C bridge	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-68.80587257; eV
	25-Feb-2021	/Bulk_Calculations/K_Point_Optimisation 5x5x5	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-14.07762890; eV
	25-Feb-2021	/Bulk_Calculations/K_Point_Optimisation 9x9x9	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-14.04704856; eV
	25-Feb-2021	/Bulk_Calculations/Lattice_Optimisation 1_0	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-14.03835426; eV
	25-Feb-2021	/Bulk_Calculations/Lattice_Optimisation 1_05	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-13.70908223; eV

Results 241-250 of 2484 (Search time: 0.002 seconds).