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 1367 to 1386 of 4070 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Oct-2022fcnBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-191.7140447; Eh
thumbnail.jpeg19-Oct-2022fcnBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-191.7140447; Eh
thumbnail.jpeg13-Feb-2023fcnBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-191.7140447; Eh
thumbnail.jpeg18-Nov-2019Fe(Cp)2-_D5dVlahovic, FilipADF; 2013; 01Geometry optimizationDFTTZP-4.96936250; Eh
thumbnail.jpeg18-Nov-2019Fe(Cp)2-_D5hVlahovic, FilipADF; 2013; 01Geometry optimizationDFTTZP-4.97078216; Eh
thumbnail.jpeg18-Nov-2019Fe_d5d_Cp1Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg18-Nov-2019Fe_d5d_Cp2Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg18-Nov-2019Fe_d5d_Cp2_EDAVlahovic, FilipADF; 2013; 01Single pointDFT--
thumbnail.jpeg18-Nov-2019Fe_d5d_EDAVlahovic, FilipADF; 2013; 01Single pointDFT--
thumbnail.jpeg18-Nov-2019Fe_d5d_f1Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg18-Nov-2019Fe_d5d_f2Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg18-Nov-2019Fe_d5h_Cp1Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg18-Nov-2019Fe_d5h_Cp2Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg18-Nov-2019Fe_d5h_Cp2_EDAVlahovic, FilipADF; 2013; 01Single pointDFT--
thumbnail.jpeg18-Nov-2019Fe_d5h_EDAVlahovic, FilipADF; 2013; 01Single pointDFT--
thumbnail.jpeg18-Nov-2019Fe_d5h_f1Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg18-Nov-2019Fe_d5h_f2Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg9-Sep-2016FeOH2Phung, QuanMolcas; 8.0Geometry optimization IncompleteCASSCF; CASPT2ANO-L-
thumbnail.jpeg6-Apr-2023/fia bbr3Martins, FredericoOrca; 5.0.2; RELEASEGeometry optimizationDFTdef2-TZVP-7748.21257639; Eh
thumbnail.jpeg6-Apr-2023/fia bc2f5Martins, FredericoOrca; 5.0.2; RELEASEGeometry optimizationDFTdef2-TZVP-1751.87033840; Eh