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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_trans_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.80018113; Eh | |||
 | 6-Mar-2023 | captafol_trans_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.80294937; Eh | |||
 | 6-Mar-2023 | captafol_trans_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.80485869; Eh | |||
 | 6-Mar-2023 | anilazine_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1945.68341801; Eh | |||
 | 6-Mar-2023 | captafol_cis_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.80485061; Eh | |||
 | 6-Mar-2023 | captafol_cis_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.77822850; Eh | |||
 | 6-Mar-2023 | captafol_trans_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.80286527; Eh | |||
 | 6-Mar-2023 | captafol_trans_CONF14_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.77741110; Eh | |||
 | 6-Mar-2023 | captafol_trans_CONF17_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.77603011; Eh | |||
 | 6-Mar-2023 | captafol_trans_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.77752470; Eh |
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