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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	25-Feb-2021	/Ref_Structures H2O_Freq	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 19:06:03) gamma-only	Frequencies	DFT	-	-14.72878394; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/3_H CH2NH2_freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-182.30503825; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/4_H CH3NH	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-181.21563746; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/4_H CH2NH2	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-182.30879633; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/5_H CH3NH2_freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-186.94610897; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/5_H CH3NH2_regen_freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-190.98437352; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/6_H CH3NH3	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-190.70602799; eV
	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

Results 151-160 of 329 (Search time: 0.001 seconds).