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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_CONF73_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35784433; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF76_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35721062; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF77_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35852197; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF154_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35047044; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF176_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34948378; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF181_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35066837; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF164_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35171430; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF201_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35067390; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF162_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35062836; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF19_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34939687; Eh |
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