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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_RS_CONF31_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.31962782; Eh | |||
 | 21-Dec-2021 | triadimenol_RS_CONF3_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.32050631; Eh | |||
 | 21-Dec-2021 | triadimenol_RS_CONF44_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.31880532; Eh | |||
 | 21-Dec-2021 | triticonazole_E_CONF14_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.59300619; 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_CONF13_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.59302898; Eh | |||
 | 21-Dec-2021 | triticonazole_E_CONF12_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.59279725; 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_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.59456822; Eh |
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- 5179 Orca