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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_CONF152_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.96933816; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF393_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00125935; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF378_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00060932; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF369_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00036244; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF379_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00073499; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF398_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00082978; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF386_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99996663; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF389_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99949912; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF38_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1385.00174612; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF40_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99990140; Eh |
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