ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
1195
1196
1197
1198
1199
1200
1201
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jun-2018	defect-L-H2-TS_(L-TS2)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4768.22524607; eV
	27-Jun-2018	defect-L-2H-ethylene_(L-5)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Frequencies	PBE	-	-4801.82796396; eV
	27-Jun-2018	defect-T-2H_(T-3)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4770.35099670; eV
	8-May-2017	Cu-5-23	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-165.84776730; eV
	8-May-2017	Pd-8-05	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Improved Dimer Method	-	-	-267.37257749; eV
	8-May-2017	Pd-9-05	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-271.38738309; eV
	27-Jun-2018	cluster-M06-L-4	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	SDD; 6-31G*; 6-31+G	-3839.63421084; Eh
	27-Jun-2018	defect-L-ethyl-ethylene_(L-7)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4834.72862489; eV
	27-Jun-2018	defect-T-ethyl-ethylene_(T-7)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4836.18886259; eV
	27-Jun-2018	defect-L_(L-1)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Geometry optimization	PBE	-	-4761.32434732; eV

Results 11971-11980 of 104079 (Search time: 0.009 seconds).