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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Feb-2021	/Mechanisms/Chemical_Path/5_H CH2NH3_regen_freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-189.41898125; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/6_H CH3NH3_freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-190.70597756; 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
	25-Feb-2021	/Bulk_Calculations/Lattice_Optimisation 1_15	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-11.39641020; eV

Results 121-130 of 329 (Search time: 0.001 seconds).