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PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/UO2(2+) Quintet_eta2-UO2(2+)_CAS(4,8)PT2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg/UO2(2+) Triplet_CAS(4,8)PT2_single_pointBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg/UO2(2+) Triplet_eta2-UO2(2+)_CAS(4,8)PT2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg/US2(2+)/S=0 CAS(4,8)PT2_opt_triangularBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg/US2(2+)/S=0 CAS(4,8)PT2_single_point_linearBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg/US2(2+)/S=0 MP2_Optimisation,_linear_moleculeBandeira, NunoMolcas; v8.0.14-09-21Single pointHFANO-RCC-
thumbnail.jpeg/US2(2+)/S=1 CAS(4,8)PT2_optimisation_tripletBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg/US2(2+)/S=1 Triplet_CAS(12,13)PT2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg/US2(2+)/S=2 CAS(4,8)PT2_quintet_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpegUV-vis-NIR_of_Sc2O@Td(2)-C76Abella, LauraADF; 2012; 01Single pointDFTTZP; TZ2P-
thumbnail.jpeg/VCM_chlorination/12 finalHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----912.97248821; eV
thumbnail.jpeg/VCM_chlorination/12 initialHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----913.53232205; eV
thumbnail.jpeg/VCM_chlorination/13 finalHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----916.98447574; eV
thumbnail.jpeg/VCM_chlorination/13 initialHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----917.45113590; eV
thumbnail.jpeg/VCM_chlorination/14 finalHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----912.92974862; eV
thumbnail.jpeg/VCM_chlorination/14 initialHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----912.76776860; eV
thumbnail.jpeg/VCM_chlorination/15 finalHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----913.11950148; eV
thumbnail.jpeg/VCM_chlorination/15 initialHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----912.97224984; eV
thumbnail.jpeg/VCM_chlorination/16 finalHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----912.87412740; eV
thumbnail.jpeg/VCM_chlorination/16 initialHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----913.59197456; eV