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Collection's Items (Sorted by Submit Date in Descending order): 1741 to 1760 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Prothiofos_CONF115_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01169568; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF118_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00842120; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01073282; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF121_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00929225; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF122_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00796656; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF124_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01002020; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF130_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00941722; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF131_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00932357; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF132_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00953264; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF133_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00749189; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF135_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01040223; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF136_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00744404; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF138_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01029244; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF141_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01213365; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF144_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.00899547; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF148_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01010963; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF149_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01105218; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF150_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01006360; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF151_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01006347; Eh | |||
 | 20-Mar-2025 | Prothiofos_CONF152_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2637.01094106; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1741 to 1760 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum