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Collection's Items (Sorted by Submit Date in Descending order): 2621 to 2640 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyridaphenthion_CONF103_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87667788; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF104_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87666747; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF105_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87653361; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF108_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87621780; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF109_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87584482; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF11_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87493220; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF111_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87427572; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF116_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87424499; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF118_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87425332; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF119_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87467881; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF12_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87472456; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF126_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87421767; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF13_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87550301; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF14_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87510858; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF15_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87540927; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF16_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87531079; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF17_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87557683; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF18_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87475032; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF19_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87333227; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87586130; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2621 to 2640 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum