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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | triflumizole_E_CONF63_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95730151; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF374_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95525027; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF312_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95610820; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF29_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95368801; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF46_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1580.2901469; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF243_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95712228; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF244_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95718190; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF214_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95712265; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF209_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95358981; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF196_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95797915; Eh |
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