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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Feb-2023 | pyriofenone_CONF32_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1589.09436485; Eh | |||
 | 9-Feb-2023 | pyriofenone_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1589.09532578; Eh | |||
 | 9-Feb-2023 | metrafenone_CONF84_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3687.06647572; Eh | |||
 | 9-Feb-2023 | metrafenone_CONF30_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3687.06798044; Eh | |||
 | 9-Feb-2023 | metrafenone_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3687.06848580; Eh | |||
 | 9-Feb-2023 | metrafenone_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3687.06805712; Eh | |||
 | 9-Feb-2023 | metrafenone_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3687.06803748; Eh | |||
 | 9-Feb-2023 | metrafenone_CONF9_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3687.04602298; Eh | |||
 | 9-Feb-2023 | metrafenone_CONF28_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3687.04440498; Eh | |||
 | 9-Feb-2023 | metrafenone_CONF27_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3687.04548213; Eh |
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