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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-May-2023	6_Py_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-653.86158122; Eh
3-May-2023	TMU_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-381.70559668; Eh
3-May-2023	TMSH_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-409.24827287; Eh
3-May-2023	TMS_cation_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-408.43726258; Eh
13-Feb-2020	/3/A3 A3	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-283.80305161; eV
13-Feb-2020	/3/B3 B3	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-278.67551505; eV
13-Feb-2020	/2/C2 C2	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-288.39872620; eV
13-Feb-2020	/3/C3 C3	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-288.60939608; eV
13-Feb-2020	/2/B2 B2	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-278.46786222; eV
18-Sep-2019	/Profile_2 TS_G	Bandeira, Nuno	ADF; 2017	TS	DFT	TZP; DZP; SZ	-31.92718813; Eh

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