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Collection's Items (Sorted by Submit Date in Descending order): 2661 to 2680 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyridaphenthion_CONF40_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87476216; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF42_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87561827; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF43_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87629826; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF44_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87558325; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF45_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87579909; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF49_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87576262; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF5_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87552457; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF52_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87502361; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF54_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87697221; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF55_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87563758; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF56_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87575564; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF57_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87507158; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF59_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87638476; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87524629; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF61_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87652604; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF63_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87546184; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF66_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87610938; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF67_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87527603; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF68_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87666870; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF69_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87668806; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2661 to 2680 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum