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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jun-2020 | /w_cn5_oh_oh2 PBE0_T_pentabpy | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization TS | U-DFT | def2-TZVP | -683.5331888063; Eh | |||
 | 1-Jun-2020 | /w_cn5_oh_oh2 PBE_T_pentabpy | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization TS | U-DFT | def2-TZVP | -683.6009475057; Eh | |||
 | 1-Jun-2020 | /w_cn5_oh_oh2 PBE0_S_distorted | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization TS | U-DFT | def2-TZVP | -683.5392488208; Eh | |||
 | 4-Sep-2020 | /ruthenocene tripl_BP86_star | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization TS | U-DFT | def2-TZVP | -482.2352329071; Eh | |||
 | 1-Jun-2020 | /w_cn5_oh_oh2 PBE_S_distorted | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization TS | U-DFT | def2-TZVP | -683.6135123367; Eh | |||
 | 1-Jun-2020 | /w_cn5_oh_oh2 PBE0_S_pentabpy | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization TS | U-DFT | def2-TZVP | -683.5251199743; Eh |
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