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Collection's Items (Sorted by Submit Date in Descending order): 501 to 520 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Profenofos_CONF206_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06519547; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF212_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06649411; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF215_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06648903; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF216_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06469199; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF217_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06646205; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF219_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06637629; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF222_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06630240; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF228_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06802857; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF229_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06807229; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF235_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06577852; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF236_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06598075; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF244_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06465983; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF245_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06605483; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF246_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06704994; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF247_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06479994; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF249_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06616250; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF253_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06625336; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF255_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06622755; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF256_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06601018; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF259_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06554203; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 501 to 520 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum