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Collection's Items (Sorted by Submit Date in Descending order): 1301 to 1320 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | flusilazole_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.27899580; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF14_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.27867240; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF15_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.27888533; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF16_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.27910288; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF17_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.27901618; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF18_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.28082274; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF22_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.27932637; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF4_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.27979529; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF48_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.27838597; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF49_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.28097612; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF5_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.27977178; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF56_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.27934691; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF65_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.28065291; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF66_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.27944411; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF69_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.27956914; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF8_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.27979308; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF9_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1272.27964916; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1272.30178676; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1272.30161060; Eh | |||
 | 28-Mar-2025 | flusilazole_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1272.30193327; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1301 to 1320 of 6872
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