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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_CONF61_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02377636; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF39_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) | -1646.1167814; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF5_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) | -1646.1188348; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF40_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49201603; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF43_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49026322; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF44_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49163682; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF64_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02369850; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF663_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02648987; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF673_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02822846; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF68_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02304623; Eh |
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