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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-May-2023 | triaziflam_CONF329_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28195254; Eh | ||||
25-May-2023 | triaziflam_CONF259_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28520840; Eh | ||||
25-May-2023 | triaziflam_CONF256_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28555246; Eh | ||||
25-May-2023 | triaziflam_CONF241_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28564235; Eh | ||||
25-May-2023 | triaziflam_CONF227_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28619990; Eh | ||||
25-May-2023 | triaziflam_CONF211_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28596710; Eh | ||||
25-May-2023 | triaziflam_CONF200_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28612630; Eh | ||||
25-May-2023 | triaziflam_CONF20_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28017243; Eh | ||||
25-May-2023 | triaziflam_CONF197_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28609425; Eh | ||||
25-May-2023 | triaziflam_CONF185_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28527534; Eh |
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