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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pyrifenox_E_CONF39_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84630598; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF40_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84637616; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF4_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84325848; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF2330_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) | -1165.3673474; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF2_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85675663; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88960448; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1819_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) | -1165.3682655; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF25_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86134621; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF48_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86329737; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF24_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85690200; Eh |
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