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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/3_H CHNH2_regen_freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-181.52997265; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/3_H CHNH2_regen	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-181.53000901; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/3_H CHNH3	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-181.28098272; eV
	14-Jun-2021	/ORCA_calculations A4_gas	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-467.60786796; Eh
	14-Jun-2021	/ORCA_calculations A1_gas	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-467.62094767; Eh
	25-Feb-2021	/Coverage_Analysis/H 8_H	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-77.74185196; eV
	25-Feb-2021	/Coverage_Analysis/H H_hcp_freq	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Frequencies	DFT	-	-55.08929133; eV
	25-Feb-2021	/Coverage_Analysis/O 3_O	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-69.53447672; eV
	25-Feb-2021	/Coverage_Analysis/OH 1_OH	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-62.17438558; eV
	25-Feb-2021	/Coverage_Analysis/OH 2_OH_fcc_freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-72.93753491; eV

Results 311-320 of 4288 (Search time: 0.035 seconds).