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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_CONF449_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00124383; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF452_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00154893; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF455_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00003017; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF457_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00121755; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF459_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00110525; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF456_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00168153; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF451_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00048267; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF82_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99997948; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF85_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00112498; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF90_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00130793; Eh |
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