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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Dec-2021 | triadimenol_RR_CONF47_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.32732864; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF48_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.32729173; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF5_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.32677474; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF16_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.32013705; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF17_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.32042736; Eh | |||
 | 21-Dec-2021 | triadimenol_RS_CONF5_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.32065919; Eh | |||
 | 21-Dec-2021 | triticonazole_E_CONF11_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.59298576; Eh | |||
 | 21-Dec-2021 | triticonazole_E_CONF10_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.59295481; Eh | |||
 | 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_E_CONF21_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.61677570; Eh |
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- 5179 Orca