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Collection's Items (Sorted by Submit Date in Descending order): 2601 to 2620 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyridaphenthion_CONF71_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88591947; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF72_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88502545; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88493829; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF81_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88138653; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF82_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88183224; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF84_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88155055; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF85_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88350896; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF86_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88350482; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF87_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88336379; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88473245; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF91_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88336932; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF92_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88387680; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF93_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88449839; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF94_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88453371; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF96_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88338802; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF97_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88414358; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87580812; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF10_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87491733; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF101_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87532571; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF102_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87586581; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2601 to 2620 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum