Browsing by Subject Oxides
Showing results 21 to 27 of 27
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 10-Sep-2019 | PrO(OH)(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization Minimum | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10118.19440176; Eh | |||
 | 10-Sep-2019 | PrO2(NO3)2 | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10117.47605704; Eh | |||
 | 10-Sep-2019 | PrO2(NO3)2_ | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization | RI-MP2; UHF; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10117.50597065; Eh | |||
 | 10-Sep-2019 | trans_NdO(OH)2(NO3)2 | Bandeira, Nuno | Orca; 4.0.1.2; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10593.78208090; Eh | |||
 | 10-Sep-2019 | Trans_NdO2(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10517.47828513; Eh |