Browsing by Title

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 193743 to 193762 of 193884 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Mar-2019TBDArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-438.550622380; Eh
thumbnail.jpeg18-Mar-2019TBD_assisted_deprotonation_and_CN_cleavageArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-1071.29653383; Eh
thumbnail.jpeg18-Mar-2019TBD_assisted_protonationArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-1071.29395641; Eh
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra00Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra02Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra04Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra06Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra08Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra10Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra12Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra14Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra16Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg7-Oct-2019TlF(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--81.87152635; eV
Login required3-May-2019tpssh-Co-16-H2O-IICraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.75801030; Eh
Login required3-May-2019tpssh-Co-16-H2O-II-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.75801030; Eh
Login required3-May-2019tpssh-Co-16-H2O-II-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.75801030; Eh
Login required3-May-2019tpssh-Co-16-OH-IIICraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.12275708; Eh
Login required3-May-2019tpssh-Co-16-OH-III-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureRTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.12275708; Eh
Login required3-May-2019TPSSH-Mn-12-doublewaterCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1996.03870782; Eh
Login required3-May-2019TPSSH-Mn-12-doublewater-freqBCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1996.03870782; Eh