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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 5659
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Apr-2023 | acifluorfen_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.39216084; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.39223570; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.39169053; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.39118889; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.39202457; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF6_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.39131264; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.41258324; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.41235152; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.41224327; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.41205201; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.41239213; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.41199793; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.40566359; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.40567486; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.40545878; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.40523271; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF5_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.40559334; Eh | |||
 | 25-Apr-2023 | acifluorfen_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1728.40548973; Eh | |||
 | 25-Apr-2023 | azafenidin_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1814.55522145; Eh | |||
 | 25-Apr-2023 | azafenidin_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1814.55210659; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 5659
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