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Collection's Items (Sorted by Submit Date in Descending order): 2581 to 2600 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyridaphenthion_CONF46_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88536417; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF49_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88434803; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88518016; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF50_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88467735; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF51_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88411823; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF52_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88372495; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF54_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88560769; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF55_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88431105; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF56_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88487694; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF57_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88414443; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF59_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88491612; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88472720; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF60_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88283908; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF61_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88347587; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF66_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88499707; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF67_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88358448; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF68_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88545153; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF69_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88548516; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88543610; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF70_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88317498; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2581 to 2600 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum