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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | OH_radical | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; ZORA-def2-TZVP | -75.50913536; Eh | ||||
10-Sep-2019 | H2O | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; ZORA-def2-TZVP | -76.14488511; Eh | ||||
10-Sep-2019 | Ce(eta2-O2)(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -9728.06114221; 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 | HNO3 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; ZORA-def2-TZVP | -279.86594076; Eh | ||||
10-Sep-2019 | cis_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 | -10593.75203877; 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 | 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 | 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 |
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- 23 Gas-phase reactions
- 23 Lanthanides
- 23 Nitrates
- 23 Oxides