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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_CONF63_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86343347; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF6_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) | -1265.1348412; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF126_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52271450; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF9_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86127201; 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_CONF13_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85486890; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF12_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85446883; 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_CONF34_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85669961; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF31_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85602524; Eh |
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