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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_CONF205_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34209870; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF236_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34235943; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF229_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34195233; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF25_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34448227; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF23_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34230203; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF237_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34183190; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF21_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34482044; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34576167; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF24_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34456465; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF60_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40506224; Eh |
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