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Collection's Items (Sorted by Submit Date in Descending order): 461 to 480 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | diniconazole_E_CONF7_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.78791376; Eh | |||
 | 28-Mar-2025 | diniconazole_E_CONF9_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.78947682; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1741.77860966; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF3_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1741.77494748; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF5_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1741.77716785; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF8_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1741.77505785; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.80166091; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.79866248; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF23_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.80012232; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.79926371; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF37_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.80010723; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.79903310; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.80160929; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.79905048; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.79995620; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF1_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.79178045; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF23_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.78968067; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF3_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.78976705; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF37_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.78998939; Eh | |||
 | 28-Mar-2025 | diniconazole_Z_CONF4_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1741.78896541; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 461 to 480 of 6872
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