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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jun-2018	defect-L-H2_(L-2)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Frequencies	PBE	-	-4768.57459471; eV
	27-Jun-2018	1ru-hydride	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4760.10708060; eV
	27-Jun-2018	cluster-B3LYP-2	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	SDD; 6-31G*; 6-31+G	-3839.91208792; Eh
	27-Jun-2018	cluster-M06-L-2	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	SDD; 6-31G*; 6-31+G	-3839.62044252; Eh
	27-Jun-2018	defect-T-ethyl-ethylene-TS_(T-TS7)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4835.26142542; eV
	27-Jun-2018	defect-L-butyl_(ls-L-8)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4835.51192429; eV
	27-Jun-2018	defect-L-2H_(L-3)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4768.92930850; eV
	27-Jun-2018	defect-L-CO-1	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4785.40413722; eV
	27-Jun-2018	pristine-H2	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Geometry optimization	PBE	-	-4794.27442968; eV
	27-Jun-2018	pristine-HSE	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Single point	PBE	-	-5210.28645131; eV

Results 11981-11990 of 104079 (Search time: 0.009 seconds).