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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 5-May-2023 | /DFT_Optimization dpip_Cu2_OH_TFA3_triplet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5826.19291733; Eh | |||
| 5-May-2023 | /DFT_Optimization bpnp_Cu2_OH_TFA3_triplet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5848.21409597; Eh | |||
| 5-May-2023 | /DFT_Optimization bpnp_Cu2_OH_TFA3_singlet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5848.21386581; Eh | |||
| 5-May-2023 | /DFT_Optimization dpip_Cu2_OH_TFA3_singlet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5826.11095504; Eh |
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