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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_trans_CONF21_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.85019008; Eh | |||
 | 21-Dec-2021 | metconazole_trans_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.85272644; Eh | |||
 | 21-Dec-2021 | metconazole_trans_CONF60_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.84781753; Eh | |||
 | 21-Dec-2021 | metconazole_trans_CONF6_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.85022834; Eh | |||
 | 21-Dec-2021 | metconazole_trans_CONF5_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.85013490; Eh | |||
 | 21-Dec-2021 | metconazole_trans_CONF79_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.84923216; Eh | |||
 | 21-Dec-2021 | metconazole_trans_CONF21_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.84089095; Eh | |||
 | 21-Dec-2021 | metconazole_trans_CONF24_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.83826827; Eh | |||
 | 21-Dec-2021 | metconazole_trans_CONF2_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.84363562; Eh | |||
 | 21-Dec-2021 | metconazole_trans_CONF60_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1360.83778663; Eh |
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- 7855 Orca