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DOI: 10.19061/iochem-bd-6-121
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Collection's Items (Sorted by Submit Date in Descending order): 381 to 400 of 9778
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | bromuconazole_cis_CONF13_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.78693729; Eh | |||
 | 22-Dec-2021 | bromuconazole_cis_CONF14_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.78608831; Eh | |||
 | 22-Dec-2021 | bromuconazole_cis_CONF2_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.78651847; Eh | |||
 | 22-Dec-2021 | bromuconazole_cis_CONF3_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.78621940; Eh | |||
 | 22-Dec-2021 | bromuconazole_cis_CONF30_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.78592746; Eh | |||
 | 22-Dec-2021 | bromuconazole_cis_CONF5_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.78410167; 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_CONF4_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.76863324; Eh | |||
 | 22-Dec-2021 | bromuconazole_trans_CONF1_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.79588666; 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_CONF13_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.79397664; 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 | bromuconazole_trans_CONF4_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.79637546; Eh | |||
 | 22-Dec-2021 | bromuconazole_trans_CONF7_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.79509351; Eh | |||
 | 22-Dec-2021 | bromuconazole_trans_CONF8_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.79459444; Eh | |||
 | 22-Dec-2021 | bromuconazole_trans_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.78694254; Eh | |||
 | 22-Dec-2021 | bromuconazole_trans_CONF10_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.78631414; Eh | |||
 | 22-Dec-2021 | bromuconazole_trans_CONF13_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.78466524; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 381 to 400 of 9778
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