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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_CONF192_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51125162; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF197_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51155139; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF202_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) | -1580.2950562; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF169_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51024102; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF23_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) | -1265.153463; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF24_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) | -1265.1534628; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF25_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) | -1265.1534629; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF5_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87000666; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF6_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86996765; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF13_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88995189; Eh |
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