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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pyrisoxazole_RS_CONF8_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) | -1265.1338804; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF12_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51894174; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF83_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86198497; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF72_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86296531; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF8_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86156398; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF11_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85504531; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF16_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85458713; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF24_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85549857; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF25_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85520053; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF29_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85603660; Eh |
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