B_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-6-211
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-211
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | thiophanate_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83423043; Eh | ||
 | thiophanate_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83306978; Eh | ||
 | thiophanate_CONF100_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83377620; Eh | ||
 | thiophanate_CONF101_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83367177; Eh | ||
 | thiophanate_CONF102_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83326959; Eh | ||
 | thiophanate_CONF103_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83407902; Eh | ||
 | thiophanate_CONF104_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83409921; Eh | ||
 | thiophanate_CONF105_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83365674; Eh | ||
 | thiophanate_CONF109_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83395684; Eh | ||
 | thiophanate_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83427370; Eh | ||
 | thiophanate_CONF113_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83376110; Eh | ||
 | thiophanate_CONF118_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83484595; Eh | ||
 | thiophanate_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83458950; Eh | ||
 | thiophanate_CONF120_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83482161; Eh | ||
 | thiophanate_CONF121_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83456647; Eh | ||
 | thiophanate_CONF123_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83440877; Eh | ||
 | thiophanate_CONF124_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83452844; Eh | ||
 | thiophanate_CONF125_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83449783; Eh | ||
 | thiophanate_CONF126_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83451256; Eh | ||
 | thiophanate_CONF127_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1860.83370352; Eh |
Collection's Items (Sorted by in order): 1 to 20 of 1588
Discover
Basis
Stoichiometry
- 479 C14H16N4OS2
- 363 C14H18N4O4S2
- 126 C14H8Cl3F3N2O
- 117 C15H8ClF7N2O2
- 110 C14H16Cl3NO2
- 95 C19H21ClN2O
- 81 C14H21NO4
- 60 C19H21BrO5
- 59 C18H20ClNO5
- 53 C12H14N4O4S2
- next >
Calculation type
Institution