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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | bromuconazole_cis_CONF3_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.76982313; Eh | |||
 | 22-Dec-2021 | bromuconazole_cis_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.76810046; Eh | |||
 | 22-Dec-2021 | bromuconazole_cis_CONF8_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.76911815; Eh | |||
 | 22-Dec-2021 | bromuconazole_trans_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.77046284; Eh | |||
 | 22-Dec-2021 | bromuconazole_trans_CONF10_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.76839476; Eh | |||
 | 22-Dec-2021 | bromuconazole_trans_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.77244660; Eh | |||
 | 22-Dec-2021 | bromuconazole_trans_CONF13_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.79397664; Eh | |||
 | 22-Dec-2021 | bromuconazole_trans_CONF10_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.79516103; Eh | |||
 | 22-Dec-2021 | bromuconazole_trans_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.79752992; Eh | |||
 | 22-Dec-2021 | cyproconazole_RR_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1282.15923085; Eh |
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- 5179 Orca