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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_CONF17_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) | -1646.1236253; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF17_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86155878; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF17_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) | -1646.1183996; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF17_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85482004; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF18_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) | -1646.1054376; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF18_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84339277; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF18_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86115209; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF18_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) | -1646.1183392; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF18_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85467328; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF19_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) | -1646.1054363; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF19_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84331455; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF19_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86117625; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF1_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) | -1646.1069399; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84517077; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF1_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) | -1646.1240009; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF1_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86265826; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF1_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) | -1646.1188214; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85627233; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF20_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) | -1646.1235443; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF20_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86150264; Eh |