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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 7-Oct-2022 | amisulbrom_CONF18_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4548.38003747; Eh | |||
![]() | 17-Jan-2023 | eptc_CONF46_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -882.67355659; Eh | |||
![]() | 7-Oct-2022 | amisulbrom_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4548.40017222; Eh | |||
![]() | 8-Oct-2022 | ametoctradin_CONF1099_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51045694; Eh | |||
![]() | 15-Dec-2022 | piperalin_CONF43_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07616718; Eh | |||
![]() | 25-Apr-2023 | flumiclorac-pentyl_CONF346_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1805.21709853; Eh | |||
![]() | 7-Oct-2022 | amisulbrom_CONF27_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4548.37992046; Eh | |||
![]() | 22-Sep-2023 | Phorate_CONF65_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54278017; Eh | |||
![]() | 20-Sep-2022 | fluopyram_CONF104_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1860.57465285; Eh | |||
![]() | 7-Oct-2022 | ametoctradin_CONF272_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54532277; Eh |
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- 71027 Single point