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Collection's Items (Sorted by Submit Date in Descending order): 2541 to 2560 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyridaphenthion_CONF105_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88538256; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF108_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88507696; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF109_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88518803; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88446615; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF111_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88327823; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88446255; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF126_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88276596; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88494674; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88445144; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88492726; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88477086; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF17_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88498367; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88405629; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88227513; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88535263; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF20_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88505317; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88516559; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF22_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88493390; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88378692; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF25_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88225343; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2541 to 2560 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum