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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_CONF237_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35025378; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF262_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35038577; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF22_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35239562; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF255_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34988242; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF26_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34881564; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF23_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35064146; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF27_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35241741; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF21_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35298973; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF114_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39475524; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF130_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39404910; Eh |
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