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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | azaconazole_CONF7_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08589111; Eh | |||
| 22-Dec-2021 | azaconazole_CONF17_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08631603; Eh | |||
| 22-Dec-2021 | azaconazole_CONF6_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08602154; Eh | |||
| 22-Dec-2021 | azaconazole_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08283981; Eh | |||
| 22-Dec-2021 | azaconazole_CONF10_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.07738209; Eh | |||
| 22-Dec-2021 | azaconazole_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.07822204; Eh | |||
| 22-Dec-2021 | azaconazole_CONF11_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.07746110; Eh | |||
| 22-Dec-2021 | azaconazole_CONF16_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.07838748; Eh | |||
| 22-Dec-2021 | bitertanol_RR_CONF10_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1090.75607024; Eh | |||
| 22-Dec-2021 | bitertanol_RR_CONF11_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1090.75604252; Eh |
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