Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | pelargonic-acid_CONF503_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35673372; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF42_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35914558; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF52_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35912334; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF444_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35669447; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF49_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35703275; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35916289; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF307_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35068788; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF313_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35132753; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF366_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34972015; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF367_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34974383; Eh |
Results 651-660 of 990 (Search time: 0.001 seconds).
Discover
Calculation type