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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Dec-2021 | triticonazole_E_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.59454345; Eh | |||
 | 21-Dec-2021 | triticonazole_Z_CONF8_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.61923301; Eh | |||
 | 21-Dec-2021 | triticonazole_Z_CONF9_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.61929717; Eh | |||
 | 21-Dec-2021 | triticonazole_Z_CONF44_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.61909100; Eh | |||
 | 21-Dec-2021 | triticonazole_Z_CONF5_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.61993879; Eh | |||
 | 21-Dec-2021 | triticonazole_Z_CONF7_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.61975757; Eh | |||
 | 21-Dec-2021 | triticonazole_Z_CONF6_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.61915019; Eh | |||
 | 21-Dec-2021 | tetraconazole_CONF250_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2061.43070252; Eh | |||
 | 21-Dec-2021 | tetraconazole_CONF238_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2061.43162253; Eh | |||
 | 21-Dec-2021 | tetraconazole_CONF251_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2061.43189350; Eh |
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- 5179 Orca