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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_CONF55_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99645529; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF60_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99753560; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF93_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99724096; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF66_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99785842; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF107_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97142947; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF110_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97112794; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF109_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97165925; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF106_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97122926; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF100_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97145484; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF104_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97119069; Eh |
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