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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Dec-2021 | metconazole_cis_CONF32_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.84375933; Eh | |||
 | 21-Dec-2021 | metconazole_cis_CONF35_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.84415545; Eh | |||
 | 21-Dec-2021 | metconazole_trans_CONF11_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.82375796; Eh | |||
 | 21-Dec-2021 | metconazole_trans_CONF10_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.82371523; Eh | |||
 | 21-Dec-2021 | metconazole_trans_CONF12_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.82048495; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF110_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.04430765; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF11_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.04427055; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF104_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.04564115; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF142_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.04317356; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF143_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.04462313; Eh |
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- 5179 Orca