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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_CONF80_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) | -1165.3406102; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF796_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) | -1165.3406748; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF98_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97879695; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF96_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97539151; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87098092; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF356_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) | -1165.3689545; Eh | |||
 | 10-Feb-2022 | triforine_RS_CONF6_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30051906; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF11_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85719693; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF38_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84660614; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF186_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) | -1165.369524; Eh |
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