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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 | /zinc_site zn_nch5_oh | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization TS | DFT | def2-TZVP | -2321.629071424; 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 | |||
 | 1-Jun-2020 | /zinc_site zn_nch5_oh2 | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization TS | DFT | def2-TZVP | -2322.096121338; 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_cn4_o_oh2 PBE0_S | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization TS | DFT | def2-TZVP | -590.2031128497; 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 |
Results 1-8 of 8 (Search time: 0.005 seconds).