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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): 21 to 40 of 9778
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | azaconazole_CONF13_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08347743; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF14_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08430833; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF15_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08595681; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF16_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08450307; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF17_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08631603; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF18_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08166497; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08283981; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF4_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08384100; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF6_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08602154; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF7_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08589111; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.07822204; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF10_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.07738209; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF11_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.07746110; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF12_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.07998210; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF13_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.07754564; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF14_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.07825835; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF16_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.07838748; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF17_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.08005194; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF18_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.07677329; Eh | |||
 | 22-Dec-2021 | azaconazole_CONF2_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1699.07752104; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 21 to 40 of 9778
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