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Collection's Items (Sorted by Submit Date in Descending order): 661 to 680 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Profenofos_CONF111_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05327172; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF115_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05580626; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF116_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05574826; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF127_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05570786; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF129_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05558297; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF131_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05465003; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF135_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05385844; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF137_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05522363; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF139_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05483201; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF145_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05352386; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF146_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05634792; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF149_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05596848; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF160_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05379502; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF161_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05389804; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF163_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05388648; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF165_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05506062; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF168_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05322052; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF174_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05342157; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF178_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05561903; Eh | |||
 | 20-Mar-2025 | Profenofos_CONF181_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -4428.05412962; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 661 to 680 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum