1. Institute of Chemical Research of Catalonia

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 60699 to 60718 of 62999 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Mar-2023WEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-3547.32085761; Eh
Login required24-Oct-2022/W dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--27.29577097; eV
Login required24-Oct-2022/W relMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--4.53694741; eV
Login required24-Oct-2022/W relMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--27.28302897; eV
Login required24-Oct-2022/W scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--27.27609350; eV
thumbnail.jpeg15-Dec-2016W132_muO2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg15-Dec-2016W132_muOmuSMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg15-Dec-2016W132_muS2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg15-Dec-2016W72Mo60_muO2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg15-Dec-2016W72Mo60_muO_muSMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg15-Dec-2016W72Mo60_muS2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
Login required29-Jan-2024W_Int0Garay Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
Login required29-Jan-2024W_Int1Garay Ruiz, DiegoADF; 2016Single pointPBETZ2P-
Login required29-Jan-2024W_Int2Garay Ruiz, DiegoADF; 2016Single pointPBETZ2P-
Login required29-Jan-2024W_Int3Garay Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
Login required29-Jan-2024W_Int4Garay Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
Login required29-Jan-2024W_Int5Garay Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
Login required29-Jan-2024W_TS1Garay Ruiz, DiegoADF; 2016Transition statePBETZ2P-
Login required29-Jan-2024W_TS3Garay Ruiz, DiegoADF; 2016Single pointPBETZ2P-
Login required20-Mar-2024W_WGaray Ruiz, DiegoGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPCC-PVTZ-152.9353123; Eh
Showing results 60699 to 60718 of 62999 < previous   next >