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Collection's Items (Sorted by Submit Date in Descending order): 2481 to 2500 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyraclofos_CONF487_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46539829; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF491_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46337155; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF500_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46535528; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF501_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46379016; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF503_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46371498; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF506_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46316722; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF525_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46443265; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF529_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46447465; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF533_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46492437; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF55_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46455173; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF573_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46472369; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF58_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46372797; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF658_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46508961; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF66_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46430792; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF663_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46528826; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF67_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46431426; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF679_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46286506; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF689_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46369331; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF71_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46592935; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF72_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.46594166; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2481 to 2500 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum