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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): 1 to 20 of 9778
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | azaconazole_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.06080968; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF10_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.05874420; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF11_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.05878192; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF12_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.06141957; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF13_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.05875751; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF14_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.05880022; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF15_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.06111735; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF16_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.05878843; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF17_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.06088467; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.05799645; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF3_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.06081948; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF4_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.05873295; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF6_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.06166407; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF7_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.06166842; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF8_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.05875994; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF9_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.05882049; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF1_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08509276; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF10_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08365642; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF11_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08388318; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF12_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08608821; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 9778
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