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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | 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 | cis_NdO2(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10517.72964142; 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 | 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 | ||||
10-Sep-2019 | Cis_NdO2(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10517.73071104; 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; UHF; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10117.50597065; 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 |
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- 12 Gas-phase reactions
- 12 MP2
- 12 Nitrates
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