27_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. |
|---|---|---|---|---|---|---|---|---|
 | benzobicyclon_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.36576453; Eh | ||
 | benzobicyclon_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.35760663; Eh | ||
 | benzobicyclon_CONF19_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.35308685; Eh | ||
 | benzobicyclon_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.36601366; Eh | ||
 | benzobicyclon_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.36510917; Eh | ||
 | benzobicyclon_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.36521028; Eh | ||
 | benzobicyclon_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.36148794; Eh | ||
 | benzobicyclon_CONF6_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.36010838; Eh | ||
 | benzobicyclon_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.40272963; Eh | ||
 | benzobicyclon_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.39545154; Eh | ||
 | benzobicyclon_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.40309039; Eh | ||
 | benzobicyclon_CONF23_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.39623995; Eh | ||
 | benzobicyclon_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.39606411; Eh | ||
 | benzobicyclon_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.40253187; Eh | ||
 | benzobicyclon_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.40288621; Eh | ||
 | benzobicyclon_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.39558683; Eh | ||
 | benzobicyclon_CONF11_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.38890274; Eh | ||
 | benzobicyclon_CONF19_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.38417067; Eh | ||
 | benzobicyclon_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.39593209; Eh | ||
 | benzobicyclon_CONF22_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2407.38874594; Eh |
Collection's Items (Sorted by in order): 1 to 20 of 2887
Discover
Basis
Stoichiometry
- 846 C19H20F3NO5
- 443 C20H23ClO7S
- 414 C22H20Cl2N2O3
- 290 C21H28N2O9S
- 264 C20H16Cl2N2O3
- 199 C17H16ClF3O6S
- 102 C19H16Cl2N2O4S
- 75 C22H17ClN2O5
- 46 C14H13ClO5S
- 46 C15H12F3NO4S
- next >
Calculation type
Institution