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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_CONF325_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99706592; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF333_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99738692; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF322_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99737418; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF324_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99704060; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF330_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99733277; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF308_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99616293; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF336_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99725938; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF33_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99786128; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF337_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99755108; Eh | |||
 | 23-Mar-2025 | dodine_CONF374_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.23072299; Eh |
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