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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Sep-2019 | Ce(O)(OH)(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization Minimum | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -9728.70595124; Eh | |||
 | 10-Sep-2019 | CeO2(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization Minimum | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -9728.07894039; 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 | 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 | |||
 | 18-Sep-2019 | /Profile_2 step_H | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.93808950; Eh | |||
 | 18-Sep-2019 | PhNCO | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | DZP; SZ | -3.61343158; Eh | |||
 | 18-Sep-2019 | /Profile_1 step_D | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -34.80248893; Eh | |||
 | 18-Sep-2019 | /Profile_2 step_I | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.99231928; Eh | |||
 | 18-Sep-2019 | /Profile_2 step_G | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.98485862; Eh | |||
 | 18-Sep-2019 | Uoxo_complex | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.15074571; Eh |
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