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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_CONF66_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35168339; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF73_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35082305; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF68_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35181600; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF7_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35063356; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF79_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35011121; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF93_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35164113; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF112_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39496936; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF109_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39471558; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF111_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39439695; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF96_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35114990; Eh |
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