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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Mar-2023 | butralin_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.22591777; Eh | |||
 | 6-Mar-2023 | butralin_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.22534809; Eh | |||
 | 6-Mar-2023 | chlorthaldimethy_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2526.48636897; Eh | |||
 | 6-Mar-2023 | chlorthaldimethy_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2526.48617081; Eh | |||
 | 6-Mar-2023 | chlorthaldimethy_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2526.48617851; Eh | |||
 | 6-Mar-2023 | chlorthaldimethy_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2526.48653539; Eh | |||
 | 6-Mar-2023 | thiazopyr_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1777.52037923; Eh | |||
 | 6-Mar-2023 | thiazopyr_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1777.52052141; Eh | |||
 | 6-Mar-2023 | thiazopyr_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1777.52046769; Eh | |||
 | 6-Mar-2023 | thiazopyr_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1777.52054078; Eh |
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- 790 Orca