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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_Z_CONF82_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97170296; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF77_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97193425; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF70_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97195820; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF64_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97187698; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF65_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97193283; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF66_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97207171; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF105_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99855744; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF107_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99997935; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF113_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99839352; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF114_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99876283; Eh |
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