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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_CONF242_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2061.43277537; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF5_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.31877391; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF6_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.31849799; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF7_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.31879563; Eh | |||
 | 21-Dec-2021 | triadimenol_RS_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.30575857; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF14_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.30321125; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF17_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.30317160; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF15_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.30320976; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF16_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.30320980; Eh | |||
 | 21-Dec-2021 | tetraconazole_CONF119_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2061.44346073; Eh |
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- 5179 Orca