Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Mar-2018TS-A6Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.19987741; eV
thumbnail.jpeg26-Mar-2018C-6x6-1POrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--965.16731152; eV
thumbnail.jpeg26-Mar-2018A1bOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--632.14541995; eV
thumbnail.jpeg26-Mar-2018C-1PPhMe2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--624.41896387; eV
thumbnail.jpeg26-Mar-2018TS-C4aOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--1109.38652263; eV
thumbnail.jpeg26-Mar-2018TS-A8Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--632.55099545; eV
thumbnail.jpeg26-Mar-2018B2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--711.44619555; eV
thumbnail.jpeg26-Mar-2018alkene-terminalOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimizationPBE--65.34274619; eV
thumbnail.jpeg26-Mar-2018PMe3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimizationPBE--65.98551405; eV
thumbnail.jpeg26-Mar-2018C-5x5-2P_(C)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexSingle pointPBE--982.80572888; eV
Results 11-20 of 216 (Search time: 0.001 seconds).