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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Mar-2025 | picarbutrazox_E_CONF78_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99986100; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF72_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00113710; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF71_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00110315; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF190_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99849276; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF187_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99832932; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF159_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99831963; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF172_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99637295; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF150_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99591712; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF173_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99622460; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF151_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99596556; Eh |
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