Browsing by Author Ortuño, Manuel

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 20 of 133  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Jun-20181ru-buteneOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4827.09898229; eV
thumbnail.jpeg27-Jun-20181ru-hydrideOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4760.10708060; eV
thumbnail.jpeg26-Mar-2018AOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--502.71135114; eV
thumbnail.jpeg26-Mar-2018A1Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--632.14220602; eV
thumbnail.jpeg20-Feb-2018A1_(A)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---355.74262677; eV
thumbnail.jpeg26-Mar-2018A1aOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--632.17100266; 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-2018A1cOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--632.15490732; eV
thumbnail.jpeg20-Feb-2018A2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---665.31417151; eV
thumbnail.jpeg26-Mar-2018A2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--632.82571537; eV
thumbnail.jpeg20-Feb-2018A3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---665.34279435; eV
thumbnail.jpeg26-Mar-2018A3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.56368357; eV
thumbnail.jpeg20-Feb-2018A4Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---355.43437885; eV
thumbnail.jpeg26-Mar-2018A4Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.69913096; eV
thumbnail.jpeg26-Mar-2018A5Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexFrequenciesPBE--567.31843458; eV
thumbnail.jpeg26-Mar-2018A6Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.56975145; eV
thumbnail.jpeg26-Mar-2018A7Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.66663040; eV
thumbnail.jpeg26-Mar-2018A8Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.36878339; eV
thumbnail.jpeg26-Mar-2018A9Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--634.24860607; eV
thumbnail.jpeg26-Mar-2018acetic-acidOrtuño, Manuelvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimizationPBE--46.80120279; eV