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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_CONF358_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99625153; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF359_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99691266; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF348_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99690535; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF351_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99582058; Eh | |||
 | 23-Mar-2025 | dodine_CONF665_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.22980823; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF389_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99664701; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF398_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99730580; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF408_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99754742; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF414_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99703798; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF432_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99812388; Eh |
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