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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_CONF151_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97774820; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF119_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97502155; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF118_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97675835; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF98_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95725650; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF72_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95709292; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF71_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95350286; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF50_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95407297; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF52_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95414405; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF43_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95554451; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF87_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) | -1580.2884117; Eh |
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