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Collection's Items (Sorted by Submit Date in Descending order): 2341 to 2360 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyraclofos_CONF180_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47478394; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF197_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47600828; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF200_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47606652; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF205_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47462787; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF210_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47543069; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF214_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47364245; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF219_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47450340; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF221_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47351956; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF228_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47445988; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF230_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47544361; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF232_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47420270; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF237_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47428043; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF240_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47630386; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF249_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47507441; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF250_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47620045; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF254_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47527471; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF259_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47487397; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF264_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47463489; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF271_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47540634; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF273_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47629158; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2341 to 2360 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum