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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Jul-2019	NO_Mn_ONNO	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-770.675976; eV
17-Jul-2019	NO_Mn_NNOO	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-770.831896; eV
17-Jul-2019	NEB2_Mn	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-770.622388; eV
17-Jul-2019	NEB_1	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-755.849571; eV
17-Jul-2019	Fe-MOF-5	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-730.762688; eV
17-Jul-2019	Fe_NO	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-743.756508; eV
17-Jul-2019	Fe_2NO	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-756.544312; eV
24-Jul-2019	/pm7/propylene_carbonate tma	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	0.126753098953; Eh
24-Jul-2019	/pm7/propylene_carbonate propylene_oxide	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-
24-Jul-2019	/pm7/propylene_carbonate tmabr	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-

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