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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/1butyne/Ni/111/9H C4H6toC4H7T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-338.39463699; eV
	27-Jun-2018	cluster-B3LYP-4	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	SDD; 6-31G*; 6-31+G	-3839.93524076; Eh
	27-Jun-2018	cluster-M06-L-6	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	SDD; 6-31G*; 6-31+G	-3839.58221330; Eh
	27-Jun-2018	cluster-M06-L-2-sp	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06L	SDD; 6-31G*; 6-31+G	-3839.63400051; Eh
	27-Jun-2018	defect-L-ethyl-ethylene-TS_(L-TS7)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4833.82446086; eV
	27-Jun-2018	pristine	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Geometry optimization	PBE	-	-4787.39457883; eV
	8-May-2017	Cu-4-08	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	-	-	-169.43331237; eV
	8-May-2017	Pd-4-28	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-283.17176885; eV
	8-May-2017	Pd-2423	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-287.67579247; eV
	23-Jul-2018	/1butyne/Pd/100/1H C4H7T+H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-275.00014792; eV

Results 11941-11950 of 104079 (Search time: 0.009 seconds).