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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_CONF98_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97227242; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF97_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97199524; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF191_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00104023; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF172_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00076566; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF187_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00202804; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF167_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00071613; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF174_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00103577; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF184_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00072224; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF170_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00208329; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF190_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00229483; Eh |
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