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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Mar-2018	TS-A4	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Frequencies	PBE	-	-633.08074786; eV
26-Mar-2018	TS-A1	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Frequencies	PBE	-	-631.68001485; eV
26-Mar-2018	TS-A2	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Frequencies	PBE	-	-631.79351574; eV
26-Mar-2018	B3	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE	-	-708.98372881; eV
26-Mar-2018	acetic-acid	Ortuño, Manuel	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-46.80120279; eV
26-Mar-2018	C-4x4-1P	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	PBE	-	-561.10756071; eV
26-Mar-2018	TS-A2-8	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Frequencies	PBE	-	-632.55283333; eV
26-Mar-2018	C5	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Frequencies	PBE	-	-1111.80856128; eV
26-Mar-2018	A1	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Frequencies	PBE	-	-632.14220602; eV
26-Mar-2018	anhydride	Ortuño, Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	PBE	-	-128.62467897; eV

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