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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Mar-2025 | dodine_CONF583_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.23085324; Eh | |||
 | 23-Mar-2025 | dodine_CONF586_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.23054191; Eh | |||
 | 23-Mar-2025 | dodine_CONF615_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.23340259; Eh | |||
 | 23-Mar-2025 | dodine_CONF56_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.22849495; Eh | |||
 | 23-Mar-2025 | dodine_CONF624_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.22967606; Eh | |||
 | 23-Mar-2025 | dodine_CONF628_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.22966837; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF360_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99716321; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF355_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99657801; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF364_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99646675; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF366_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99625346; Eh |
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