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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Mar-2023 | captafol_cis_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.80226401; Eh | |||
 | 6-Mar-2023 | captafol_trans_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.80185522; Eh | |||
 | 6-Mar-2023 | captafol_trans_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.79540280; Eh | |||
 | 6-Mar-2023 | captafol_trans_CONF11_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.79395873; Eh | |||
 | 6-Mar-2023 | dichlofluanid_CONF43_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2426.22505828; Eh | |||
 | 6-Mar-2023 | dichlofluanid_CONF45_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2426.22753141; Eh | |||
 | 6-Mar-2023 | dichlofluanid_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2426.22843525; Eh | |||
 | 6-Mar-2023 | methasulfocarb_CONF7_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1501.71407291; Eh | |||
 | 6-Mar-2023 | methasulfocarb_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1501.71374347; Eh | |||
 | 6-Mar-2023 | methasulfocarb_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1501.73850005; Eh |
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- 273 Single point