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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_CONF78_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.68869685; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF55_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.68981655; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF79_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.68866290; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.69061523; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.69054929; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF144_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35812480; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF150_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35940211; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF160_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35844573; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF128_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35824890; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF130_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35875771; Eh |
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