Browsing by Author Bandeira, Nuno

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Sep-2019NdO(NO3)3Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10722.02739265; Eh
thumbnail.jpeg10-Sep-2019NO2Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimizationRI-MP2AutoAux; ZORA-def2-TZVP-204.33594163; Eh
thumbnail.jpeg10-Sep-2019OH_radicalBandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; ZORA-def2-TZVP-75.50913536; Eh
thumbnail.jpeg18-Sep-2019PhNCOBandeira, NunoADF; 2017Geometry optimization MinimumDFTDZP; SZ-3.61343158; Eh
thumbnail.jpeg10-Sep-2019Pr(eta2-O2)(NO3)2Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10117.54740489; Eh
thumbnail.jpeg10-Sep-2019Pr(eta2-O2)(NO3)2_Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10117.52082496; Eh
thumbnail.jpeg10-Sep-2019Pr(OH)(NO3)3Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10322.65347409; Eh
thumbnail.jpeg10-Sep-2019PrO(NO3)3Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10321.96392279; Eh
thumbnail.jpeg10-Sep-2019PrO(OH)(NO3)2Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimization MinimumRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10118.19440176; Eh
thumbnail.jpeg10-Sep-2019PrO2(NO3)2Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10117.47605704; Eh
thumbnail.jpeg10-Sep-2019PrO2(NO3)2_Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimizationRI-MP2; UHF; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10117.50597065; Eh
thumbnail.jpeg18-Sep-2019/Profile_1 step_BBandeira, NunoADF; 2017Geometry optimization TSDFTTZP; DZP; SZ-34.78387269; Eh
thumbnail.jpeg18-Sep-2019/Profile_1 step_CBandeira, NunoADF; 2017Geometry optimizationDFTTZP; DZP; SZ-34.74659411; Eh
thumbnail.jpeg18-Sep-2019/Profile_1 step_DBandeira, NunoADF; 2017Geometry optimization MinimumDFTTZP; DZP; SZ-34.80248893; Eh
thumbnail.jpeg18-Sep-2019/Profile_1 TS_BBandeira, NunoADF; 2017TSDFTTZP; DZP; SZ-34.73114135; Eh
thumbnail.jpeg18-Sep-2019/Profile_1 TS_CBandeira, NunoADF; 2017TSDFTTZP; DZP; SZ-34.72515028; Eh
thumbnail.jpeg18-Sep-2019/Profile_2 step_GBandeira, NunoADF; 2017Geometry optimization MinimumDFTTZP; DZP; SZ-31.98485862; Eh
thumbnail.jpeg18-Sep-2019/Profile_2 step_HBandeira, NunoADF; 2017Geometry optimization MinimumDFTTZP; DZP; SZ-31.93808950; Eh
thumbnail.jpeg18-Sep-2019/Profile_2 step_IBandeira, NunoADF; 2017Geometry optimization MinimumDFTTZP; DZP; SZ-31.99231928; Eh
thumbnail.jpeg18-Sep-2019/Profile_2 TS_GBandeira, NunoADF; 2017TSDFTTZP; DZP; SZ-31.92718813; Eh