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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_CONF91_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00195364; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF92_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00201237; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF95_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00017873; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF84_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00076704; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF81_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00002600; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF79_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00090464; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF144_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99650050; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF133_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99607128; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF146_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99600962; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF109_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99609786; Eh |
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