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Collection's Items (Sorted by Submit Date in Descending order): 541 to 560 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Profenofos_CONF526_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06405120; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF53_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06395115; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF530_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06607677; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF532_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06590631; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF534_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06633595; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF535_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06633201; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF54_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06522471; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF542_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06644387; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF543_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06644534; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF709_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06654374; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF71_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06690703; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF711_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06578476; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF713_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06523554; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF716_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06666875; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF717_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06672718; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF72_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06653155; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF720_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06675828; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF726_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06643408; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF731_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06526696; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF732_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06672792; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 541 to 560 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum