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Collection's Items (Sorted by Submit Date in Descending order): 2261 to 2280 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyraclofos_CONF115_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45063536; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF119_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44946887; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF121_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45085753; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF126_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45122750; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF138_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44950444; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF143_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45040823; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF149_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44963341; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF15_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44990575; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF150_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44967212; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF16_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44995783; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF170_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45102352; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF180_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44969711; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF197_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45102012; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF202_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45117274; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF205_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45078626; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF221_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45017255; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF230_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45271232; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF232_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45002662; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF237_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45073576; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF249_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45274859; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2261 to 2280 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum