14_herbicides
CC-BY-4.0
The original dataset source can be reviewed here
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | acifluorfen_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.39216084; Eh | ||
 | acifluorfen_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.39223570; Eh | ||
 | acifluorfen_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.39169053; Eh | ||
 | acifluorfen_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.39118889; Eh | ||
 | acifluorfen_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.39202457; Eh | ||
 | acifluorfen_CONF6_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.39131264; Eh | ||
 | acifluorfen_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.41258324; Eh | ||
 | acifluorfen_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.41235152; Eh | ||
 | acifluorfen_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.41224327; Eh | ||
 | acifluorfen_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.41205201; Eh | ||
 | acifluorfen_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.41239213; Eh | ||
 | acifluorfen_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.41199793; Eh | ||
 | acifluorfen_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.40566359; Eh | ||
 | acifluorfen_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.40567486; Eh | ||
 | acifluorfen_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.40545878; Eh | ||
 | acifluorfen_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.40523271; Eh | ||
 | acifluorfen_CONF5_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.40559334; Eh | ||
 | acifluorfen_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1728.40548973; Eh | ||
 | azafenidin_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1814.55522145; Eh | ||
 | azafenidin_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1814.55210659; Eh |
Collection's Items (Sorted by in order): 1 to 20 of 5659
Discover
Basis
Stoichiometry
- 1638 C20H18ClF3N2O6
- 927 C21H23ClFNO5
- 650 C19H15ClF3NO7
- 507 C15H13Cl2F3N2O4
- 368 C15H14Cl2F3N3O3
- 346 C15H15ClFN3O3S2
- 203 C21H16ClF4N3O6
- 188 C17H17ClF4N4O5S
- 147 C19H17Cl2NO4
- 82 C15H10ClF3N2O6S
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Calculation type
Institution