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Showing results 1 to 20 of 36  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Jul-2024f2n2s2_b3lypd3_sp_singletVlaisavljevich, BessTURBOMOLE; 7.3Single pointDFTdef2-TZVP-5884.599368297; Eh
thumbnail.jpeg1-Jul-2024fe2n2s2_b3lypd3_optVlaisavljevich, BessTURBOMOLE; 7.3Geometry optimization MinimumU-DFTdef2-TZVP-5884.709302386; Eh
thumbnail.jpeg1-Jul-2024fe2n2s2_b3lypd3_sp_quintetVlaisavljevich, BessTURBOMOLE; 7.3Single pointU-DFTdef2-TZVP-5884.652215954; Eh
thumbnail.jpeg1-Jul-2024fe2n2s2_b3lypd3_sp_septetVlaisavljevich, BessTURBOMOLE; 7.3Single pointU-DFTdef2-TZVP-5884.680403441; Eh
thumbnail.jpeg1-Jul-2024fe2n2s2_b3lypd3_sp_tripletVlaisavljevich, BessTURBOMOLE; 7.3Single pointU-DFTdef2-TZVP-5884.640933312; Eh
thumbnail.jpeg1-Jul-2024fe2n2s2_caspt2_nontetVlaisavljevich, BessMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg1-Jul-2024fe2n2s2_caspt2_quintetVlaisavljevich, BessMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg1-Jul-2024fe2n2s2_caspt2_septetVlaisavljevich, BessMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg1-Jul-2024fe2n2s2_caspt2_singletVlaisavljevich, BessMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg1-Jul-2024fe2n2s2_caspt2_tripletVlaisavljevich, BessMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg1-Jul-2024fe2n4_1a_b3lypd3_optVlaisavljevich, BessTURBOMOLE; 7.3Geometry optimization MinimumU-DFTdef2-TZVP-4670.607841029; Eh
thumbnail.jpeg1-Jul-2024fe2n4_1a_b3lypd3_sp_quintetVlaisavljevich, BessTURBOMOLE; 7.3Single pointU-DFTdef2-TZVP-4670.548106113; Eh
thumbnail.jpeg1-Jul-2024fe2n4_1a_b3lypd3_sp_septetVlaisavljevich, BessTURBOMOLE; 7.3Single pointU-DFTdef2-TZVP-4670.579968246; Eh
thumbnail.jpeg1-Jul-2024fe2n4_1a_b3lypd3_sp_singletVlaisavljevich, BessTURBOMOLE; 7.3Single pointDFTdef2-TZVP-4670.480713366; Eh
thumbnail.jpeg1-Jul-2024fe2n4_1a_b3lypd3_sp_tripletVlaisavljevich, BessTURBOMOLE; 7.3Single pointU-DFTdef2-TZVP-4670.534415820; Eh
thumbnail.jpeg1-Jul-2024fe2n4_1a_caspt2_nontetVlaisavljevich, BessMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg1-Jul-2024fe2n4_1a_caspt2_quintetVlaisavljevich, BessMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg1-Jul-2024fe2n4_1a_caspt2_septetVlaisavljevich, BessMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg1-Jul-2024fe2n4_1a_caspt2_singletVlaisavljevich, BessMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg1-Jul-2024fe2n4_1a_caspt2_tripletVlaisavljevich, BessMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
Showing results 1 to 20 of 36  next >