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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-Sep-2019	/Profile_2 TS_H	Bandeira, Nuno	ADF; 2017	TS	DFT	TZP; DZP; SZ	-31.91542946; Eh
25-Feb-2021	/Coverage_Analysis/H H_fcc_freq	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Frequencies	DFT	-	-54.55010852; eV
18-Sep-2019	U_di-imide_complex	Bandeira, Nuno	ADF; 2017	Geometry optimization	DFT	TZP; DZP; SZ	-33.95245448; Eh
18-Sep-2019	Uoxo_complex	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-31.15074571; Eh
25-Feb-2021	/Coverage_Analysis/H 7_H	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-75.60693031; eV
25-Feb-2021	/Coverage_Analysis/O 1_O	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-58.20410939; eV
18-Sep-2019	/Profile_2 step_H	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-31.93808950; Eh
14-Jun-2021	/ORCA_calculations A4_gas	Haack, Alexander	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP	-467.60786796; Eh
18-Sep-2019	UO2_complex	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-28.35056548; Eh
18-Sep-2019	PhNCO	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	DZP; SZ	-3.61343158; Eh

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