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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_CONF503_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34114750; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF48_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34340523; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF52_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34327091; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF41_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34353052; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34339153; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF71_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34359378; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF66_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34346629; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF7_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34266453; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF292_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35708727; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF297_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35732044; Eh |
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