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Collection's Items (Sorted by Submit Date in Descending order): 621 to 640 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Profenofos_CONF837_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06530078; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF839_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06476872; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF840_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06858589; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF842_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06744734; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF844_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06664843; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF846_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06528033; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF848_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06574969; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF849_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06538183; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF852_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06845107; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF854_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06574991; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF859_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06495659; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF86_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06526095; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF87_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06559727; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF870_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06536659; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF871_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06596902; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF873_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06585200; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF874_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06691086; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF875_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06684705; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF878_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06693115; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF880_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.06541905; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 621 to 640 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum