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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Dec-2021 | penconazole_CONF20_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.16480188; Eh | |||
 | 21-Dec-2021 | penconazole_CONF45_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.16393291; Eh | |||
 | 21-Dec-2021 | penconazole_CONF50_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.16583933; Eh | |||
 | 21-Dec-2021 | penconazole_CONF5_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.16742374; Eh | |||
 | 21-Dec-2021 | penconazole_CONF23_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.15603869; Eh | |||
 | 21-Dec-2021 | penconazole_CONF25_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.15637977; Eh | |||
 | 21-Dec-2021 | penconazole_CONF61_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.15653498; Eh | |||
 | 21-Dec-2021 | penconazole_CONF7_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.15759120; Eh | |||
 | 21-Dec-2021 | penconazole_CONF8_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.15363812; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.01822888; Eh |
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- 7855 Orca