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Collection's Items (Sorted by Submit Date in Descending order): 2641 to 2660 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyridaphenthion_CONF20_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87596105; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF21_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87606722; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF22_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87574903; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF24_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87505137; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF25_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87301885; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF26_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87306978; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF27_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87582929; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF28_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87443968; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF29_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87475932; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87568259; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF30_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87654268; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF31_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87595153; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF32_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87601296; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF33_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87477847; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF35_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87576667; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF36_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87515285; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF37_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87522957; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF38_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87660424; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF39_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87668866; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.87568258; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2641 to 2660 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum