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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_CONF474_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99792600; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF48_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99772946; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF112_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97111608; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF113_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97078899; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF111_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97120755; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF114_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97114787; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF115_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97150309; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF117_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97114422; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF119_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97179465; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF116_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97123331; Eh |
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