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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Jun-2021	/ORCA_calculations NH2CN	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-148.76902768; Eh
	14-Jun-2021	/ORCA_calculations 94_fragment	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-318.70044322; Eh
	14-Jun-2021	/ORCA_calculations A1_gas	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-467.62094767; Eh
	14-Jun-2021	/ORCA_calculations HNCNH	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-148.77112223; Eh
	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/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
	18-Sep-2019	/Profile_2 step_I	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-31.99231928; Eh
	18-Sep-2019	CO2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	DZP	-0.82216804; Eh
	25-Feb-2021	/Coverage_Analysis/OH 3_OH	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-83.28646834; eV
	25-Feb-2021	/Mechanisms/Electrolyte_Path/1_H C_Freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-174.08828156; eV

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