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Collection's Items (Sorted by Submit Date in Descending order): 1401 to 1420 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | hexaconazole_CONF11_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1703.69435943; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF13_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1703.69315481; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF16_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1703.69309611; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF2_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1703.69404211; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF3_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1703.69384094; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF4_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1703.69420582; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF5_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1703.69197669; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF6_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1703.69211916; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF7_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1703.69308103; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF8_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1703.69080530; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF9_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1703.69281194; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.71817699; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.71395512; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.71715072; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.71592131; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.71571408; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.71697469; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.71447269; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.71686780; Eh | |||
 | 28-Mar-2025 | hexaconazole_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1703.71704730; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1401 to 1420 of 6872
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