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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Dec-2021 | tetraconazole_CONF110_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2061.44032853; Eh | |||
 | 21-Dec-2021 | tetraconazole_CONF116_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2061.44308066; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF21_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.32793966; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF20_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.32802548; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.32780220; Eh | |||
 | 21-Dec-2021 | triticonazole_E_CONF14_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.61762484; Eh | |||
 | 21-Dec-2021 | triticonazole_E_CONF18_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.61750362; Eh | |||
 | 21-Dec-2021 | triticonazole_E_CONF20_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.61719591; Eh | |||
 | 21-Dec-2021 | triticonazole_E_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.62016193; Eh | |||
 | 21-Dec-2021 | triticonazole_E_CONF34_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.60977737; Eh |
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