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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_CONF349_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35676389; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF379_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35698809; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF335_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35715172; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF395_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35705010; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF367_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35692025; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF37_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35798273; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF366_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35691087; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF35_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.36040395; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF41_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35924570; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF236_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35070776; Eh |
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