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Collection's Items (Sorted by Submit Date in Descending order): 2281 to 2300 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyraclofos_CONF250_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45270826; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF265_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45079350; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF266_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45073865; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF271_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45066514; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF273_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45302644; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF276_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45303684; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF29_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44888664; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF292_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45314750; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF305_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45239120; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF309_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44970669; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF352_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45161084; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF368_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45168141; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF369_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45045037; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF371_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45170847; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF386_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45287379; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF389_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45217170; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45086252; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF407_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44987137; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF41_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44871773; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF415_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45170123; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2281 to 2300 of 14192
Discover
Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum