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Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /w_cn4_o_oh2 PBE0_S | Mariusz, Radon | TURBOMOLE; 7.4.1 | DFT | def2-TZVP | -590.2031128497; Eh | ||
 | /zinc_site zn_nch5_oh2 | Mariusz, Radon | TURBOMOLE; 7.4.1 | DFT | def2-TZVP | -2322.096121338; Eh | ||
 | /zinc_site zn_nch5_oh | Mariusz, Radon | TURBOMOLE; 7.4.1 | DFT | def2-TZVP | -2321.629071424; Eh | ||
 | /w_cn5_oh_oh2 PBE0_S_distorted | Mariusz, Radon | TURBOMOLE; 7.4.1 | U-DFT | def2-TZVP | -683.5392488208; Eh | ||
 | /w_cn5_oh_oh2 PBE0_T_pentabpy | Mariusz, Radon | TURBOMOLE; 7.4.1 | U-DFT | def2-TZVP | -683.5331888063; Eh | ||
 | /w_cn5_oh_oh2 PBE0_S_pentabpy | Mariusz, Radon | TURBOMOLE; 7.4.1 | U-DFT | def2-TZVP | -683.5251199743; Eh | ||
 | /w_cn5_oh_oh2 PBE_S_distorted | Mariusz, Radon | TURBOMOLE; 7.4.1 | U-DFT | def2-TZVP | -683.6135123367; Eh | ||
 | /w_cn5_oh_oh2 PBE_T_pentabpy | Mariusz, Radon | TURBOMOLE; 7.4.1 | U-DFT | def2-TZVP | -683.6009475057; Eh |
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