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Collection's Items (Sorted by Submit Date in Descending order): 2361 to 2380 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyraclofos_CONF276_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47641503; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF278_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47472611; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF288_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47413405; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF29_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47343811; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF292_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47692512; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF305_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47687238; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF307_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47702504; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF309_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47413684; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF310_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47520903; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF327_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47525892; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF338_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47486483; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF346_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47355083; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF352_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47356513; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF361_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47419965; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF362_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47404379; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF368_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47581979; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF369_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47539207; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF371_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47589236; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF386_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47666804; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF389_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47708086; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2361 to 2380 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum