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Collection's Items (Sorted by Submit Date in Descending order): 2241 to 2260 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Prothiofos_CONF713_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99616587; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF718_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99601542; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF72_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99416451; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF73_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99786178; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF733_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99561224; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF735_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99555683; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF74_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99794723; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF75_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99783794; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF77_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99776395; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF78_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99694746; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF79_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99688303; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF83_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99726832; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF86_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99764675; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF88_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99437234; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF89_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99622440; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF94_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99701329; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF95_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99350271; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF99_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2636.99425421; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF110_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44859884; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF111_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44858134; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2241 to 2260 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum