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. |
|---|---|---|---|---|---|---|---|---|
 | cyflufenamid_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.47893702; Eh | ||
 | cyflufenamid_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.47890372; Eh | ||
 | cyflufenamid_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.47833837; Eh | ||
 | cyflufenamid_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.49525320; Eh | ||
 | cyflufenamid_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.49561731; Eh | ||
 | cyflufenamid_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.49566867; Eh | ||
 | cyflufenamid_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.49493831; Eh | ||
 | cyflufenamid_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.49483729; Eh | ||
 | cyflufenamid_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -717.49507235; Eh | ||
 | 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 |
Collection's Items (Sorted by in order): 1 to 20 of 2067
Discover
Basis
Stoichiometry
- 1666 C20H23N7O3
- 115 C13H7Cl2F3N2O4S
- 62 C15H18N4
- 55 C17H20FNO2
- 53 C19H14F4N2OS2
- 39 C14H5Cl6NO3
- 30 C7H10N4O3
- 23 C20H35NO13
- 12 C10H6ClN5O
- 12 C11H8Cl2N2O
Calculation type
Institution