ioChem-BD Browse module - collection page
G_fungicides Collection home page
Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.
Browse
Collection's Items (Sorted by Submit Date in Descending order): 121 to 140 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | bitertanol_RS_CONF90_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1090.77360345; Eh | |||
 | 28-Mar-2025 | bitertanol_RS_CONF94_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1090.77365360; Eh | |||
 | 28-Mar-2025 | bitertanol_RS_CONF95_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1090.77382674; Eh | |||
 | 28-Mar-2025 | bitertanol_RS_CONF99_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1090.77384988; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -4236.76962081; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF13_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -4236.76615512; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF14_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -4236.76566350; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF2_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -4236.76810046; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF3_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -4236.76982313; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF7_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -4236.76683691; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF8_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -4236.76911815; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.79671670; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.79503009; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.79491302; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.79602303; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.79544246; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.79623570; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF1_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.78734819; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF13_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.78693729; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF14_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.78608831; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 121 to 140 of 6872
Discover
Calculation type