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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pefurazoate_CONF1244_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1165.3687397; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF4_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84617534; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF175_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96924174; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF173_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96806142; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF38_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85626240; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF10_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1165.3722324; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF163_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96739475; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF39_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85612431; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF97_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) | -1165.3423568; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF4_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85650499; Eh |
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