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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/7_H CH4+NH3_regen	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-199.66620100; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/7_H CH4+NH3	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-195.62607985; eV
	25-Feb-2021	/Adsorption/OH hcp	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-62.06189039; eV
	25-Feb-2021	/Adsorption/CN/C/CN- fcc	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-70.09021784; eV
	25-Feb-2021	/Adsorption/CN/N hcp	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-68.05082518; eV
	25-Feb-2021	/Bulk_Calculations/K_Point_Optimisation 11x11x11	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/K_Point_Optimisation 13x13x13	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-14.03721575; eV
	25-Feb-2021	/Bulk_Calculations/K_Point_Optimisation 15x15x15	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-14.03764653; eV
	25-Feb-2021	/Bulk_Calculations/Lattice_Optimisation 0_9	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-9.99958991; eV
	25-Feb-2021	/Ref_Structures H2	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-7.47025374; eV

Results 261-270 of 2462 (Search time: 0.002 seconds).