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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | oxpoconazole_CONF20_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.50913599; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF204_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1580.2965634; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF184_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51131205; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF187_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51100078; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF30_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87084641; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF32_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87060208; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF141_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52285493; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF8_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86851150; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF7_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87060844; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF17_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89073567; Eh |
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