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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | etobenzanid_CONF19_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.68190718; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF18_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.68173419; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.68173313; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.68163490; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF164_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35900469; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF179_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35711728; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF197_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35826177; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF162_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35796600; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF22_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35977075; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF181_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35800383; Eh |
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