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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_CONF207_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01558789; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF202_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01554144; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF2386_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01676325; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF24_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01444510; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF264_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01603982; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF342_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01619118; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF3_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) | -1646.1201885; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_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) | -1646.1167825; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF386_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49228475; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF388_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49226329; Eh |
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