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Collection's Items (Sorted by Submit Date in Descending order): 2401 to 2420 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyraclofos_CONF501_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47452124; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF503_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47455731; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF524_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47348258; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF525_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47468155; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF529_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47467553; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF533_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47464403; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF55_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47440160; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF560_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47536940; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF573_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47549577; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF58_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47338550; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF648_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47696210; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF658_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47459852; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF66_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47364152; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF663_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47617701; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF67_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47364915; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF675_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47492966; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF676_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47529170; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF679_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47325018; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF689_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47399033; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF71_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47453196; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2401 to 2420 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum