M_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-6-222
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-222
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | anilazine_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1945.67177140; Eh | ||
 | anilazine_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1945.66702211; Eh | ||
 | anilazine_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1945.69045393; Eh | ||
 | anilazine_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1945.68984011; Eh | ||
 | anilazine_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1945.68243704; Eh | ||
 | anilazine_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1945.68341801; Eh | ||
 | captafol_cis_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2830.77993057; Eh | ||
 | captafol_cis_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2830.77862443; Eh | ||
 | captafol_cis_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2830.77758300; Eh | ||
 | captafol_cis_CONF14_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2830.77779588; Eh | ||
 | captafol_cis_CONF15_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2830.77839821; Eh | ||
 | captafol_cis_CONF17_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2830.77605374; Eh | ||
 | captafol_cis_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2830.77963104; Eh | ||
 | captafol_cis_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2830.77561608; Eh | ||
 | captafol_cis_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2830.77827571; Eh | ||
 | captafol_cis_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2830.78013420; Eh | ||
 | captafol_cis_CONF6_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2830.77814422; Eh | ||
 | captafol_cis_CONF7_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2830.77618468; Eh | ||
 | captafol_cis_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2830.77822850; Eh | ||
 | captafol_cis_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -2830.80485061; Eh |
Collection's Items (Sorted by in order): 1 to 20 of 387
Discover
Basis
Stoichiometry
Calculation type
Institution