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Collection's Items (Sorted by Submit Date in Descending order): 2381 to 2400 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyraclofos_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47575092; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF407_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47447924; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF41_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47355882; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF415_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47484507; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF417_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47418642; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF427_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47465410; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF430_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47446980; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF434_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47737495; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF436_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47450633; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF437_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47464179; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF449_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47467962; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF455_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47592216; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF468_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47428415; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF471_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47583119; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF480_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47530138; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF483_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47550620; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF487_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47580639; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF491_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47355388; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47578715; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF500_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47586755; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2381 to 2400 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum