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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_CONF115_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97150309; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF133_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.96996991; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF345_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00089903; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF367_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00047883; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF358_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00036243; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF359_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00095360; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF351_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00046490; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF366_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00063670; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF35_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99999425; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF173_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97064622; Eh |
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