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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/6_H CH3NH3_regen	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-194.46358773; eV
	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 top	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-62.04219149; 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/OH bridge	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-62.17449627; 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/C/CN- top	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-69.84512759; eV
	25-Feb-2021	/Adsorption/CN/C/CN- hcp	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-70.07654638; 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

Results 241-250 of 2461 (Search time: 0.002 seconds).