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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_CONF266_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32240396; Eh | ||||
8-May-2023 | pyridate_CONF264_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32222347; Eh | ||||
8-May-2023 | pyridate_CONF438_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.31907696; Eh | ||||
8-May-2023 | pyridate_CONF42_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32316718; Eh | ||||
8-May-2023 | pyridate_CONF383_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.31886498; Eh | ||||
8-May-2023 | pyridate_CONF363_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32129903; Eh | ||||
8-May-2023 | pyridate_CONF358_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32096799; Eh | ||||
8-May-2023 | pyridate_CONF342_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.31924901; Eh | ||||
8-May-2023 | pyridate_CONF323_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32095530; Eh | ||||
8-May-2023 | pyridate_CONF309_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32117649; Eh |
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