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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_CONF177_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96918913; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF161_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96705863; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF66_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86337132; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF27_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87069804; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF845_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1165.3404848; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF91_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97542101; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF118_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96695792; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF101_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96842782; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF129_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96841015; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF128_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96480703; Eh |
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