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Collection's Items (Sorted by Submit Date in Descending order): 581 to 600 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Profenofos_CONF772_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06408189; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF773_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06747821; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF775_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06632482; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF776_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06620921; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF778_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06617559; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF779_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06662610; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF78_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06727624; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF780_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06779997; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF782_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06472758; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF784_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06667281; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF785_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06763872; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF788_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06542633; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF789_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06670202; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF79_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06739305; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF790_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06674932; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF792_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06587323; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF794_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06549737; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF795_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06650611; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF796_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06647697; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF797_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06595722; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 581 to 600 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum