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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Feb-2020	/8/B8 B8	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-279.15157500; eV
13-Feb-2020	/8/A8 A8	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-283.36217627; eV
13-Feb-2020	/8/D8 D8	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-283.77755475; eV
13-Feb-2020	/8/C8 C8	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-288.42059459; eV
18-Sep-2019	/Profile_2 step_G	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-31.98485862; Eh
18-Sep-2019	/Profile_1 step_D	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-34.80248893; Eh
3-May-2023	TMSF_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-508.38041546; Eh
3-May-2023	TMSH_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-409.24632905; Eh
3-May-2023	DMAP_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-381.44762595; Eh
3-May-2023	6_Bipy_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-900.40783829; Eh

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