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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_CONF533_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32001585; Eh | |||
 | 8-May-2023 | pyridate_CONF53_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30921368; Eh | |||
 | 8-May-2023 | pyridate_CONF53_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33276885; Eh | |||
 | 8-May-2023 | pyridate_CONF53_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32269317; Eh | |||
 | 8-May-2023 | pyridate_CONF541_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33110782; Eh | |||
 | 8-May-2023 | pyridate_CONF54_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30687358; Eh | |||
 | 8-May-2023 | pyridate_CONF54_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33007405; Eh | |||
 | 8-May-2023 | pyridate_CONF54_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32004270; Eh | |||
 | 8-May-2023 | pyridate_CONF551_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.31023275; Eh | |||
 | 8-May-2023 | pyridate_CONF551_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33409786; Eh | |||
 | 8-May-2023 | pyridate_CONF552_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.31047523; Eh | |||
 | 8-May-2023 | pyridate_CONF552_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33387315; Eh | |||
 | 8-May-2023 | pyridate_CONF55_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30777712; Eh | |||
 | 8-May-2023 | pyridate_CONF55_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33095368; Eh | |||
 | 8-May-2023 | pyridate_CONF55_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32101515; Eh | |||
 | 8-May-2023 | pyridate_CONF56_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30868768; Eh | |||
 | 8-May-2023 | pyridate_CONF56_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33261071; Eh | |||
 | 8-May-2023 | pyridate_CONF56_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32289374; Eh | |||
 | 8-May-2023 | pyridate_CONF578_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33125673; Eh | |||
 | 8-May-2023 | pyridate_CONF578_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32087024; Eh |