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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | pelargonic-acid_CONF288_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35708519; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF306_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35694699; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF317_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35675311; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF324_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35699570; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF33_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.36035211; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF30_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35986283; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.36171730; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF272_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34934060; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF287_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35003462; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF288_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34998305; Eh |
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