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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | diniconazole_Z_CONF37_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1741.78998939; Eh | |||
 | 22-Dec-2021 | diniconazole_Z_CONF27_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1741.78772729; Eh | |||
 | 22-Dec-2021 | diniconazole_Z_CONF3_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1741.78976705; Eh | |||
 | 22-Dec-2021 | epoxiconazole_RR_CONF11_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.20306625; Eh | |||
 | 22-Dec-2021 | diniconazole_Z_CONF8_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1741.79045668; Eh | |||
 | 22-Dec-2021 | diniconazole_Z_CONF7_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1741.79014210; Eh | |||
 | 22-Dec-2021 | epoxiconazole_RR_CONF12_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.20314013; Eh | |||
 | 22-Dec-2021 | epoxiconazole_RR_CONF3_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.20503597; Eh | |||
 | 22-Dec-2021 | epoxiconazole_RR_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.20547732; Eh | |||
 | 22-Dec-2021 | epoxiconazole_RR_CONF3_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.23078252; Eh |
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- 5179 Orca