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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_CONF215_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35793559; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.36039267; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.36114079; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF93_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35891612; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF94_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35831707; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.36031528; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF123_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35184394; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF104_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35149992; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.36033787; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF12_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35168171; Eh |
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