Browsing by Author Bandeira, Nuno
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jul-2022 | Hf6 | Bandeira, Nuno | ADF; 2019 | Single point | PBEc revPBEx | TZP | - | |||
 | 1-Jul-2022 | Hf6 | Bandeira, Nuno | ADF; 2019 | Single point | PBEc revPBEx | TZP | - | |||
 | 10-Sep-2019 | HNO3 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; ZORA-def2-TZVP | -279.86594076; Eh | |||
 | 10-Sep-2019 | Nd(eta2-O2)(H2O)(NO3)2 | Bandeira, Nuno | Orca; 4.0.1.2; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10593.84297704; Eh | |||
 | 10-Sep-2019 | Nd(eta2-O2)(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10517.67150151; Eh | |||
 | 10-Sep-2019 | Nd(eta2-O2)(NO3)2_ | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10517.64577094; Eh | |||
 | 10-Sep-2019 | Nd(eta2-O2H)(OH)(NO3)2 | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization Minimum | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10593.89783682; Eh | |||
 | 10-Sep-2019 | Nd(OH)(NO3)3 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10722.77862890; Eh | |||
 | 10-Sep-2019 | NdO(NO3)3 | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10722.02739265; Eh | |||
 | 10-Sep-2019 | NO2 | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization | RI-MP2 | AutoAux; ZORA-def2-TZVP | -204.33594163; Eh | |||
 | 10-Sep-2019 | OH_radical | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; ZORA-def2-TZVP | -75.50913536; Eh | |||
 | 10-Oct-2023 | /pdl _(UO2)(H2O)2(VO2)_pdl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -410.513841; eV | |||
 | 10-Oct-2023 | /pdl _(UO2)(H2O)2_2pdl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -438.629582; eV | |||
 | 10-Oct-2023 | /pdl _(VO2)2pdl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -382.431155; eV | |||
 | 10-Oct-2023 | /pdl pdl(4-) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -335.879394; eV | |||
 | 18-Sep-2019 | PhNCO | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | DZP; SZ | -3.61343158; Eh | |||
 | 10-Sep-2019 | Pr(eta2-O2)(NO3)2 | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10117.54740489; Eh | |||
 | 10-Sep-2019 | Pr(eta2-O2)(NO3)2_ | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10117.52082496; Eh | |||
 | 10-Sep-2019 | Pr(OH)(NO3)3 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10322.65347409; Eh | |||
 | 10-Sep-2019 | PrO(NO3)3 | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10321.96392279; Eh |