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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_CONF26_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) | -1646.1240005; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF26_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86143875; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF26_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) | -1646.1188209; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF26_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85522588; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF27_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) | -1646.1075052; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF27_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84628901; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF27_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) | -1646.124151; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF27_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86193053; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF27_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) | -1646.1184655; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF27_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85511187; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF28_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) | -1646.1075051; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF28_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84632407; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF28_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) | -1646.1241507; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF28_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86230303; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF28_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) | -1646.1184655; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF28_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85536113; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF29_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) | -1646.1075042; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF29_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84631171; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF29_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) | -1646.1241517; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF29_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86288164; Eh |