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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_CONF199_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32181480; Eh | |||
 | 8-May-2023 | pyridate_CONF19_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30808299; Eh | |||
 | 8-May-2023 | pyridate_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33142612; Eh | |||
 | 8-May-2023 | pyridate_CONF19_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32158756; Eh | |||
 | 8-May-2023 | pyridate_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30784295; Eh | |||
 | 8-May-2023 | pyridate_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33156440; Eh | |||
 | 8-May-2023 | pyridate_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32135022; Eh | |||
 | 8-May-2023 | pyridate_CONF200_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30784316; Eh | |||
 | 8-May-2023 | pyridate_CONF200_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33119490; Eh | |||
 | 8-May-2023 | pyridate_CONF200_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32089086; Eh | |||
 | 8-May-2023 | pyridate_CONF202_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30841260; Eh | |||
 | 8-May-2023 | pyridate_CONF202_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33237566; Eh | |||
 | 8-May-2023 | pyridate_CONF202_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32204590; Eh | |||
 | 8-May-2023 | pyridate_CONF203_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30864109; Eh | |||
 | 8-May-2023 | pyridate_CONF203_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33251625; Eh | |||
 | 8-May-2023 | pyridate_CONF203_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32208747; Eh | |||
 | 8-May-2023 | pyridate_CONF204_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30861652; Eh | |||
 | 8-May-2023 | pyridate_CONF204_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33257727; Eh | |||
 | 8-May-2023 | pyridate_CONF204_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32210788; Eh | |||
 | 8-May-2023 | pyridate_CONF206_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30843600; Eh |