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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | difenzoquat_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -766.91821143; Eh | |||
 | 19-Mar-2025 | difenzoquat_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -766.88001361; Eh | |||
 | 19-Mar-2025 | difenzoquat_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -766.91170307; Eh | |||
 | 19-Mar-2025 | difenzoquat_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -766.87863617; Eh | |||
 | 19-Mar-2025 | diphenamid_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -749.97794638; Eh | |||
 | 19-Mar-2025 | diphenamid_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -749.97841488; Eh | |||
 | 19-Mar-2025 | diphenamid_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -749.97878528; Eh | |||
 | 19-Mar-2025 | dymron_CONF10_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.70530426; Eh | |||
 | 19-Mar-2025 | dymron_CONF11_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.70516373; Eh | |||
 | 19-Mar-2025 | dymron_CONF9_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.70533720; Eh |
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