unknown_Fungicides
CC-BY-4.0
The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-216
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-216
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | cymoxanil_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.47894520; Eh | ||
 | cymoxanil_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.47889889; Eh | ||
 | cymoxanil_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.49525476; Eh | ||
 | cymoxanil_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.49571661; Eh | ||
 | cymoxanil_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.49488760; Eh | ||
 | cymoxanil_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.49489411; Eh | ||
 | diclomezine_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1529.17686145; Eh | ||
 | diclomezine_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1529.17666859; Eh | ||
 | diclomezine_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1529.19737038; Eh | ||
 | diclomezine_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1529.19724119; Eh | ||
 | diclomezine_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1529.19289919; Eh | ||
 | diclomezine_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1529.19295559; Eh | ||
 | ferimzone_E_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -801.49676123; Eh | ||
 | ferimzone_E_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -801.49680525; Eh | ||
 | ferimzone_E_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -801.49684607; Eh | ||
 | ferimzone_E_CONF14_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -801.49671076; Eh | ||
 | ferimzone_E_CONF15_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -801.49578654; Eh | ||
 | ferimzone_E_CONF16_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -801.49651477; Eh | ||
 | ferimzone_E_CONF17_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -801.49669201; Eh | ||
 | ferimzone_E_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -801.49558038; Eh |
Collection's Items (Sorted by in order): 1 to 20 of 2049
Discover
Basis
Stoichiometry
- 1666 C20H23N7O3
- 115 C13H7Cl2F3N2O4S
- 62 C15H18N4
- 55 C17H20FNO2
- 53 C19H14F4N2OS2
- 39 C14H5Cl6NO3
- 23 C20H35NO13
- 12 C10H6ClN5O
- 12 C11H8Cl2N2O
- 12 C7H10N4O3
Calculation type
Institution