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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Apr-2019	/OO_O/isodesmic_pair/nbo2 nbo2	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-
30-Apr-2019	/OO_O/isodesmic_pair/nbo nbo	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
30-Apr-2019	/OO_O/1_oxyls/2iso 2iso	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
30-Apr-2019	/OO_O/3_oxyls/2iso 2iso	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
30-Apr-2019	/OO_O/1_oxyls/1iso 1iso	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
2-Aug-2018	MDsnap_dimer1_2060	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.53443190; eV
2-Aug-2018	MDsnap_dimer2_4440	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.10224281; eV
2-Aug-2018	MDsnap_dimer1_2180	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.20969413; eV
2-Aug-2018	MDsnap_dimer1_2100	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2218.49938687; eV
2-Aug-2018	MDsnap_dimer1_2300	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.93079123; eV

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