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Collection's Items (Sorted by Submit Date in Descending order): 141 to 160 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | bromuconazole_cis_CONF2_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.78651847; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF3_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.78621940; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF30_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.78592746; Eh | |||
 | 28-Mar-2025 | bromuconazole_cis_CONF8_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.78788651; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -4236.77046284; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF10_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -4236.76839476; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF2_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -4236.77244660; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF4_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -4236.76863324; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.79588666; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.79516103; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.79397664; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.79752992; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.79637546; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.79509351; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.79459444; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF1_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.78694254; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF10_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.78631414; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF13_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.78466524; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF2_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.78817048; Eh | |||
 | 28-Mar-2025 | bromuconazole_trans_CONF4_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -4236.78687529; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 141 to 160 of 6872
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