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Collection's Items (Sorted by Submit Date in Descending order): 2501 to 2520 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyraclofos_CONF723_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46384945; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF95_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46377347; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF98_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46379871; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86134394; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86097376; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86081175; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86086042; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86083112; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF14_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86081831; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF15_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86129125; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF16_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86131471; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF17_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86120904; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF18_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.85986453; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF19_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86125635; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86153563; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF20_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.85930969; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF22_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.85926268; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF25_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86131707; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF26_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.86139273; Eh | |||
 | 20-Mar-2025 | Pyridaphenthion_CONF27_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1693.85959318; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2501 to 2520 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum