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Collection's Items (Sorted by Submit Date in Descending order): 2681 to 2700 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyridaphenthion_CONF7_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87634528; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF70_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87438299; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF71_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87708230; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF72_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87627327; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF8_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87553551; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF82_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87282663; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF84_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87244894; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF85_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87442455; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF86_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87454439; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF87_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87527980; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF9_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87521283; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF92_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87512607; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF93_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87603221; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF94_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87595850; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF96_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87486104; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF97_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87499937; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF98_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87526218; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF99_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87602686; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.23145347; Eh | |||
 | 20-Mar-2025 | Quinalphos_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1541.23037040; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2681 to 2700 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum