Browsing by Author Bandeira, Nuno

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required10-Sep-2019Ce(eta2-O2)(NO3)2Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-9728.06114221; Eh
Login required10-Sep-2019Ce(O)(OH)(NO3)2Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimization MinimumRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-9728.70595124; Eh
Login required10-Sep-2019Ce(OH)(NO3)3Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-9933.14520932; Eh
Login required10-Sep-2019CeO(NO3)3Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-9932.52724464; Eh
Login required10-Sep-2019CeO2(NO3)2Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimization MinimumRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-9728.07894039; Eh
Login required10-Sep-2019cis_NdO(OH)2(NO3)2Bandeira, NunoOrca; 4.0.1.2; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10593.75203877; Eh
Login required10-Sep-2019Cis_NdO2(NO3)2Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10517.73071104; Eh
Login required10-Sep-2019cis_NdO2(NO3)2Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10517.72964142; Eh
Login required18-Sep-2019CO2Bandeira, NunoADF; 2017Geometry optimization MinimumDFTDZP-0.82216804; Eh
Login required10-Sep-2019H2OBandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; ZORA-def2-TZVP-76.14488511; Eh
Login required10-Sep-2019HNO3Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; ZORA-def2-TZVP-279.86594076; Eh
Login required10-Sep-2019Nd(eta2-O2)(H2O)(NO3)2Bandeira, NunoOrca; 4.0.1.2; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10593.84297704; Eh
Login required10-Sep-2019Nd(eta2-O2)(NO3)2Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10517.67150151; Eh
Login required10-Sep-2019Nd(eta2-O2)(NO3)2_Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10517.64577094; Eh
Login required10-Sep-2019Nd(eta2-O2H)(OH)(NO3)2Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimization MinimumRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10593.89783682; Eh
Login required10-Sep-2019Nd(OH)(NO3)3Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10722.77862890; Eh
Login required10-Sep-2019NdO(NO3)3Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10722.02739265; Eh
Login required10-Sep-2019NO2Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimizationRI-MP2AutoAux; ZORA-def2-TZVP-204.33594163; Eh
Login required10-Sep-2019OH_radicalBandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; ZORA-def2-TZVP-75.50913536; Eh
Login required18-Sep-2019PhNCOBandeira, NunoADF; 2017Geometry optimization MinimumDFTDZP; SZ-3.61343158; Eh