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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | azaconazole_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1699.06080968; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF14_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1699.05880022; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF15_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1699.06111735; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF16_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1699.05878843; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF17_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1699.06088467; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF3_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1699.06081948; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF4_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1699.05873295; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF7_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1699.06166842; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF9_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1699.05882049; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1699.08509276; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1699.08365642; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1699.08388318; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1699.08608821; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1699.08347743; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1699.08450307; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF17_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1699.08631603; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1699.08283981; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1699.08384100; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF1_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1699.07822204; Eh | |||
 | 28-Mar-2025 | azaconazole_CONF10_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1699.07738209; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 6872
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