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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/K_Point_Optimisation 3x3x3	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-14.21619876; eV
	25-Feb-2021	/Bulk_Calculations/Lattice_Optimisation 0_95	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-13.11280345; eV
	25-Feb-2021	/Bulk_Calculations/Lattice_Optimisation 1_1	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-12.71319419; eV
	25-Feb-2021	/Ref_Structures H2_Freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-7.47025767; eV
	25-Feb-2021	/Ref_Structures NaCN_Freq	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 19:06:03) gamma-only	Frequencies	DFT	-	-17.78905211; eV
	25-Feb-2021	/Ref_Structures NH3_Freq	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 19:06:03) gamma-only	Frequencies	DFT	-	-20.66243911; eV
	25-Feb-2021	/Ref_Structures CH4_Freq	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 19:06:03) gamma-only	Frequencies	DFT	-	-25.59899408; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/4_H CH3NH_regen_freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-185.25284350; 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

Results 111-120 of 329 (Search time: 0.001 seconds).