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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Dec-2021 | ipconazole_RSS_CONF85_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1400.15901269; Eh | |||
 | 21-Dec-2021 | ipconazole_RSS_CONF9_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1400.15904467; Eh | |||
 | 21-Dec-2021 | ipconazole_RSS_CONF97_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1400.15861991; Eh | |||
 | 21-Dec-2021 | penconazole_CONF13_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.14157152; Eh | |||
 | 21-Dec-2021 | penconazole_CONF12_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.13946540; Eh | |||
 | 21-Dec-2021 | penconazole_CONF26_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.14175201; Eh | |||
 | 21-Dec-2021 | penconazole_CONF27_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.14257912; Eh | |||
 | 21-Dec-2021 | penconazole_CONF9_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.14264066; Eh | |||
 | 21-Dec-2021 | penconazole_CONF23_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.16491236; Eh | |||
 | 21-Dec-2021 | penconazole_CONF22_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.16390781; Eh |
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- 7855 Orca