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 6434 to 6453 of 23335 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required30-Aug-2019IntprevMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-311G** GEN-1590.21582937; Eh
Login required30-Aug-2019IntprevCuMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-311G** GEN-835.696579220; Eh
Login required30-Aug-2019IntprevTS2CuMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-311G** GEN-1905.05063646; Eh
Login required30-Aug-2019IntSalMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-311G** GEN-1236.16689345; Eh
thumbnail.jpeg24-Jan-2019IPrFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1160.444919; Eh
thumbnail.jpeg8-Mar-2018(IPr)2NiCl2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-2466.34392618; Eh
thumbnail.jpeg8-Mar-2018_IPrNi(I)Cl(sty)_Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1627.47520112; Eh
thumbnail.jpeg8-Mar-2018_IPrNi(I)Cl_Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1317.83890690; Eh
thumbnail.jpeg11-Feb-2019Ir-0000García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--408.05800262; eV
thumbnail.jpeg21-Jun-2017Ir-0011García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---414.79947267; eV
thumbnail.jpeg21-Jun-2017Ir-0021García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---419.40821921; eV
thumbnail.jpeg21-Jun-2017Ir-0101García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---411.95088406; eV
thumbnail.jpeg21-Jun-2017Ir-0111García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---418.52867634; eV
thumbnail.jpeg21-Jun-2017Ir-0211García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---422.74255573; eV
thumbnail.jpeg21-Jun-2017Ir-1001García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---416.81346131; eV
thumbnail.jpeg21-Jun-2017Ir-1011García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---425.00090351; eV
thumbnail.jpeg21-Jun-2017Ir-1021García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---431.08939501; eV
thumbnail.jpeg21-Jun-2017Ir-1101García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---421.27356429; eV
thumbnail.jpeg21-Jun-2017Ir-1111García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---427.84441405; eV
thumbnail.jpeg21-Jun-2017Ir-1112García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---428.21672591; eV