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Collection's Items (Sorted by Submit Date in Descending order): 2521 to 2540 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyridaphenthion_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86103006; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF31_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.85909010; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF32_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.85929211; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF35_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.85941914; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86029246; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF42_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.85903525; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF43_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86021856; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF44_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.85899542; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86044684; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF6_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86087794; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF68_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.85968173; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF7_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.85941407; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86111914; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF9_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86103938; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88512444; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88440332; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF101_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88393000; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF102_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88491952; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF103_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88547102; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF104_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.88539148; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2521 to 2540 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum