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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Jul-2019	NO_Fe_ONNO	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-769.224550; eV
17-Jul-2019	Fe_NNOO	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-756.253334; eV
17-Jul-2019	Fe_ONNO	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-756.367625; eV
17-Jul-2019	Mn_ONO	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-751.515826; eV
17-Jul-2019	Fe_ONNO_2	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-756.603198; eV
17-Jul-2019	Mn_NO2	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-751.574896; eV
24-Jul-2019	/pm7/toluene propylene_carbonate	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.212551588113; Eh
24-Jul-2019	/pm7/propylene_carbonate ts1	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	-	VSTO-6G ZDO	-0.326085461755; Eh
24-Jul-2019	/pm7/propylene_carbonate ts2	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	-	VSTO-6G ZDO	-0.360386793601; Eh
24-Jul-2019	/pm7/toluene hemicarbonate	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.354651849690; Eh

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