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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_CONF63_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97198678; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF60_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97187806; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF51_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97098226; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF102_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99882854; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF103_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99858175; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF96_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97154369; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF87_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97181512; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF90_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97163539; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF88_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97151058; Eh | |||
 | 23-Mar-2025 | picarbutrazox_Z_CONF85_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97165143; Eh |
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