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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | prothioconazole_CONF4_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2100.67836848; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF11_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) | -1265.1501364; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF104_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49418965; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF11_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49201407; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF112_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49434883; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF142_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49405917; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF143_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49408144; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF15_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.48928497; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF166_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49127303; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF177_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49308071; Eh |
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