F_Fungicides
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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-203
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-203
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | biphenyl_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -463.32556987; Eh | ||
 | biphenyl_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -463.32274035; Eh | ||
 | biphenyl_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -463.33746482; Eh | ||
 | biphenyl_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -463.33405052; Eh | ||
 | biphenyl_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -463.32919826; Eh | ||
 | biphenyl_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -463.32538689; Eh | ||
 | chloroneb_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1380.55172617; Eh | ||
 | chloroneb_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1380.54879127; Eh | ||
 | chloroneb_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1380.54877082; Eh | ||
 | chloroneb_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1380.56342376; Eh | ||
 | chloroneb_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1380.55959811; Eh | ||
 | chloroneb_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1380.55707423; Eh | ||
 | chloroneb_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1380.55327189; Eh | ||
 | dicloran_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1411.38582364; Eh | ||
 | dicloran_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1411.39694963; Eh | ||
 | dicloran_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1411.39264908; Eh | ||
 | edifenphos_CONF117_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1830.88216329; Eh | ||
 | edifenphos_CONF134_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1830.88233086; Eh | ||
 | edifenphos_CONF142_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1830.88229985; Eh | ||
 | edifenphos_CONF192_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -1830.87845433; Eh |
Collection's Items (Sorted by in order): 1 to 20 of 2349
Discover
Stoichiometry
- 975 C9H20N2O2
- 371 C14H15O2PS2
- 334 C14H20N3O5PS
- 195 C8H18N2OS
- 179 C13H21O3PS
- 138 C8H12INO2
- 47 C9H11Cl2O3PS
- 36 C12H18O4S2
- 24 C5H5Cl3N2OS
- 14 C8H8Cl2O2
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Calculation type
Institution