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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_CONF4_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86994390; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF142_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52330513; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF12_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88971541; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF25_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89106209; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF26_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89079807; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF6_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89020134; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF9_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88870106; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88311771; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF12_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88356706; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF13_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88372776; Eh |
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