G1_triazoles
CC-BY-4.0
The original dataset source can be reviewed here
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | azaconazole_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.06080968; Eh | ||
 | azaconazole_CONF10_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.05874420; Eh | ||
 | azaconazole_CONF11_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.05878192; Eh | ||
 | azaconazole_CONF12_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.06141957; Eh | ||
 | azaconazole_CONF13_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.05875751; Eh | ||
 | azaconazole_CONF14_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.05880022; Eh | ||
 | azaconazole_CONF15_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.06111735; Eh | ||
 | azaconazole_CONF16_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.05878843; Eh | ||
 | azaconazole_CONF17_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.06088467; Eh | ||
 | azaconazole_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.05799645; Eh | ||
 | azaconazole_CONF3_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.06081948; Eh | ||
 | azaconazole_CONF4_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.05873295; Eh | ||
 | azaconazole_CONF6_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.06166407; Eh | ||
 | azaconazole_CONF7_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.06166842; Eh | ||
 | azaconazole_CONF8_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.05875994; Eh | ||
 | azaconazole_CONF9_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.05882049; Eh | ||
 | azaconazole_CONF1_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.08509276; Eh | ||
 | azaconazole_CONF10_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.08365642; Eh | ||
 | azaconazole_CONF11_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.08388318; Eh | ||
 | azaconazole_CONF12_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | - | def2-TZVPP | -1699.08608821; Eh |
Collection's Items (Sorted by in order): 1 to 20 of 9778
Discover
Basis
- 5179 def2-TZVPP
- 4599 6-311+G(D,P) 6-311+G(3DF,2P)
Stoichiometry
- 1422 C15H17Cl2N3O2
- 996 C13H11Cl2F4N3O
- 930 C18H24ClN3O
- 892 C19H17Cl2N3O3
- 845 C17H13Cl3N4S
- 785 C14H15Cl2N3O2
- 609 C20H23N3O2
- 432 C16H22ClN3O
- 334 C18H15ClF3N3O2
- 284 C16H15F2N3Si
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Calculation type
Institution