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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_CONF20_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.69242751; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.69093671; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.69120848; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.69104626; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.69117507; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF28_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.68748686; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF317_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34123792; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF342_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34246425; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF366_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34132471; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF367_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34131312; Eh |
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