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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_CONF30_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85639678; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF31_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) | -1646.1075047; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF31_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84633668; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF31_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) | -1646.1241506; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF31_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86295989; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF31_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) | -1646.1184654; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF31_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85602524; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF34_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) | -1646.1076916; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF34_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84658841; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF34_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) | -1646.1242346; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF34_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86312824; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF34_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) | -1646.1185401; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF34_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85669961; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF35_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) | -1646.1076918; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF35_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84663382; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF35_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) | -1646.1242344; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF35_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86338771; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF35_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) | -1646.1185404; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF35_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85665743; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF37_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) | -1646.1076916; Eh |