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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_CONF92_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97237340; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF90_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97179708; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF85_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97208161; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF143_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00075641; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF109_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00022662; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF133_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00051420; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF138_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00064810; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF148_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00072196; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF155_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00052379; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF107_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00123736; Eh |
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