Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /cobaltocenium singl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -1770.098227621; Eh | ||
 | /cobaltocenium singl_BP86_water | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -1770.175947587; Eh | ||
 | /cobaltocenium tripl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1 | U-DFT | def2-TZVP | -1770.026345937; Eh | ||
 | /cobaltocenium tripl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | U-DFT | def2-TZVP | -1769.064457030; Eh | ||
 | /ruthenocene singl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -482.3317965291; Eh | ||
 | /ruthenocene singl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -481.7218774122; Eh | ||
 | /ruthenocene tripl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1 | U-DFT | def2-TZVP | -482.2352425057; Eh | ||
 | /ruthenocene tripl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | U-DFT | def2-TZVP | -481.6255346786; Eh | ||
 | /ruthenocene singl_BP86_heptane | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -482.3344498441; Eh | ||
 | /ruthenocene singl_BP86_ethanol | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -482.3387875024; Eh | ||
 | /ferrocene singl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -1651.234137300; Eh | ||
 | /ferrocene singl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -1650.275231514; Eh | ||
 | /ferrocene tripl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | U-DFT | def2-TZVP | -1650.245117758; Eh | ||
 | /ferrocene tripl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1 | U-DFT | def2-TZVP | -1651.178610383; Eh | ||
 | /ferrocene singl_BP86-D3 | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -1651.260138103; Eh | ||
 | /ferrocene singl_PBE0-D3 | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -1650.288851587; Eh | ||
 | /ferrocene singl_B3LYP | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -1650.628913380; Eh | ||
 | /ferrocene singl_B3LYP-D3 | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -1650.651137303; Eh | ||
 | /ferrocene singl_TPSS | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -1651.139645538; Eh | ||
 | /ferrocene singl_TPSS-D3 | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -1651.158387986; Eh | ||
 | /ferrocene singl_TPSSh | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -1651.054367959; Eh | ||
 | /ferrocene singl_TPSSh-D3 | Mariusz, Radon | TURBOMOLE; 7.0.1 | DFT | def2-TZVP | -1651.072703384; Eh | ||
 | /manganocene sext_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1( | U-DFT | def2-TZVP | -1538.427923882; Eh | ||
 | /manganocene doubl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1( | U-DFT | def2-TZVP | -1538.459136324; Eh | ||
 | /manganocene doubl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1( | U-DFT | def2-TZVP | -1537.546286777; Eh |
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