H_fungicide
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-6-210
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-210
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | polyoxin_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.89935160; Eh | ||
 | polyoxin_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.90267269; Eh | ||
 | polyoxin_CONF16_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.90296765; Eh | ||
 | polyoxin_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.90581687; Eh | ||
 | polyoxin_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.90316138; Eh | ||
 | polyoxin_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.89977111; Eh | ||
 | polyoxin_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.90314555; Eh | ||
 | polyoxin_CONF54_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.90158344; Eh | ||
 | polyoxin_CONF57_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.90003133; Eh | ||
 | polyoxin_CONF61_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.89929552; Eh | ||
 | polyoxin_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.90266648; Eh | ||
 | polyoxin_CONF9_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.90308995; Eh | ||
 | polyoxin_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.95396822; Eh | ||
 | polyoxin_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.95481193; Eh | ||
 | polyoxin_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.95483848; Eh | ||
 | polyoxin_CONF30_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.95328507; Eh | ||
 | polyoxin_CONF57_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.95288096; Eh | ||
 | polyoxin_CONF61_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.95256644; Eh | ||
 | polyoxin_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.95437034; Eh | ||
 | polyoxin_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1914.95452120; Eh |
Collection's Items (Sorted by in order): 1 to 20 of 2117
Discover
Basis
Stoichiometry
- 703 C18H24FN3O3S
- 578 C18H28N2O3
- 349 C23H22ClNO4
- 249 C19H27ClN2O5
- 74 C21H22ClNO4
- 73 C21H22FNO4
- 49 C22H25ClN2O2
- 42 C17H25N5O13
Calculation type
Institution