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Collection's Items (Sorted by Submit Date in Descending order): 2301 to 2320 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyraclofos_CONF434_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45362873; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF455_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45176156; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF468_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45095994; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF471_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45210135; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF480_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45094660; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF487_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45191585; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF490_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44928764; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF496_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45217847; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45086198; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF500_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45164572; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF524_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45018921; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF525_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45022650; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF533_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45017145; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF545_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45089882; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF573_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45246938; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF663_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45121978; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF67_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44828437; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF675_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45068992; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF676_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45076779; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF678_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45094052; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2301 to 2320 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum