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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_CONF123_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35914856; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35887510; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35837682; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.36040057; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF93_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34367624; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF99_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34382384; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF9_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34459192; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF59_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35820882; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF429_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35671652; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF442_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35661002; Eh |
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