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Collection's Items (Sorted by Submit Date in Descending order): 2321 to 2340 of 14192
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | Pyraclofos_CONF72_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.45013335; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF76_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44987045; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF95_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.44748193; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF110_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47423378; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF111_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47415737; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF115_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47479975; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF119_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47356463; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF120_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47409637; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF121_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47491727; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF126_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47510829; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF138_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47376390; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF143_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47439524; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF149_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47396397; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47467148; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF150_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47396255; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47390311; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF167_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47536699; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF170_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47438081; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF175_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47414690; Eh | |||
 | 20-Mar-2025 | Pyraclofos_CONF176_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2079.47603451; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2321 to 2340 of 14192
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Calculation type
- 12998 Single point
- 1194 Geometry optimization Minimum