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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-May-2023 | pyridate_CONF457_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32027851; Eh | |||
 | 8-May-2023 | pyridate_CONF459_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.31019964; Eh | |||
 | 8-May-2023 | pyridate_CONF459_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33412195; Eh | |||
 | 8-May-2023 | pyridate_CONF459_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32299264; Eh | |||
 | 8-May-2023 | pyridate_CONF45_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30901819; Eh | |||
 | 8-May-2023 | pyridate_CONF45_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33259907; Eh | |||
 | 8-May-2023 | pyridate_CONF45_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32299448; Eh | |||
 | 8-May-2023 | pyridate_CONF463_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33039589; Eh | |||
 | 8-May-2023 | pyridate_CONF464_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.31098080; Eh | |||
 | 8-May-2023 | pyridate_CONF464_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33568311; Eh | |||
 | 8-May-2023 | pyridate_CONF464_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32431842; Eh | |||
 | 8-May-2023 | pyridate_CONF466_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30535262; Eh | |||
 | 8-May-2023 | pyridate_CONF466_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32871542; Eh | |||
 | 8-May-2023 | pyridate_CONF471_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33108844; Eh | |||
 | 8-May-2023 | pyridate_CONF472_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30750753; Eh | |||
 | 8-May-2023 | pyridate_CONF472_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33134748; Eh | |||
 | 8-May-2023 | pyridate_CONF472_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32083897; Eh | |||
 | 8-May-2023 | pyridate_CONF474_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33161082; Eh | |||
 | 8-May-2023 | pyridate_CONF477_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30701423; Eh | |||
 | 8-May-2023 | pyridate_CONF477_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33078668; Eh |