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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Dec-2021 | propiconazole_RS_CONF54_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.01693504; Eh | |||
 | 21-Dec-2021 | propiconazole_RS_CONF46_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.03365026; Eh | |||
 | 21-Dec-2021 | mefentrifluconazole_CONF120_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1769.53694521; Eh | |||
 | 21-Dec-2021 | penconazole_CONF14_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.16626927; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF214_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.03378754; Eh | |||
 | 21-Dec-2021 | tetraconazole_CONF210_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2061.44236618; Eh | |||
 | 21-Dec-2021 | triadimefon_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1318.10490484; Eh | |||
 | 21-Dec-2021 | triticonazole_E_CONF23_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.60797321; Eh | |||
 | 21-Dec-2021 | triadimefon_CONF9_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1318.11152655; Eh | |||
 | 21-Dec-2021 | triadimefon_CONF10_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1318.10210719; Eh |
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- 5179 Orca