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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_CONF375_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34094854; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF31_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34470333; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF35_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34474161; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF31_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.67874996; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF306_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34142378; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF275_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35808623; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF242_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35739936; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF262_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35772545; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF236_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35803061; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF23_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35793716; Eh |
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